7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C178H185F7N48O38S — CID 159221454

IUPAC7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)N1CC(CC(=O)[C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)C1.CCC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)CC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)CC1CCC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)CC1CN(C)C1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)CC1CN(S(C)(=O)=O)C1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)N1CCC(N(C)C)CC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)N1CCC1
InChIInChI=1S/C27H31FN8O5.C27H29FN6O5.C26H26FN7O6.C25H26FN7O7S.C25H26FN7O5.C25H25FN6O5.C23H22FN7O5/c1-15(26(39)35-9-7-17(8-10-35)33(2)3)31-25(38)21-12-19(32-23-18(28)14-30-36(21)23)24(37)29-13-16-5-6-22-20(11-16)34(4)27(40)41-22;1-3-22(35)17-7-4-15(5-8-17)12-30-26(37)21-11-19(32-24-18(28)14-31-34(21)24)25(36)29-13-16-6-9-23-20(10-16)33(2)27(38)39-23;1-13(21(36)7-16-11-33(12-16)14(2)35)30-25(38)20-8-18(31-23-17(27)10-29-34(20)23)24(37)28-9-15-4-5-22-19(6-15)32(3)26(39)40-22;1-13(20(34)7-15-11-32(12-15)41(3,38)39)29-24(36)19-8-17(30-22-16(26)10-28-33(19)22)23(35)27-9-14-4-5-21-18(6-14)31(2)25(37)40-21;1-13(20(34)7-15-11-31(2)12-15)29-24(36)19-8-17(30-22-16(26)10-28-33(19)22)23(35)27-9-14-4-5-21-18(6-14)32(3)25(37)38-21;1-13(20(33)9-14-4-3-5-14)29-24(35)19-10-17(30-22-16(26)12-28-32(19)22)23(34)27-11-15-6-7-21-18(8-15)31(2)25(36)37-21;1-12(22(34)30-6-3-7-30)27-21(33)17-9-15(28-19-14(24)11-26-31(17)19)20(32)25-10-13-4-5-18-16(8-13)29(2)23(35)36-18/h5-6,11-12,14-15,17H,7-10,13H2,1-4H3,(H,29,37)(H,31,38);6,9-11,14-15,17H,3-5,7-8,12-13H2,1-2H3,(H,29,36)(H,30,37);4-6,8,10,13,16H,7,9,11-12H2,1-3H3,(H,28,37)(H,30,38);4-6,8,10,13,15H,7,9,11-12H2,1-3H3,(H,27,35)(H,29,36);4-6,8,10,13,15H,7,9,11-12H2,1-3H3,(H,27,35)(H,29,36);6-8,10,12-14H,3-5,9,11H2,1-2H3,(H,27,34)(H,29,35);4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,25,32)(H,27,33)/t15-;;4*13-;12-/m0.00000/s1
InChIKeyKRSYREKESZHCAH-XZNSMOENSA-N
MW3769.79 g/mol
LogP8.28
Rot. Bonds54

About 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 159221454) has the molecular formula C178H185F7N48O38S and a molecular weight of 3769.79 g/mol. Its IUPAC name is 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID159221454
Molecular FormulaC178H185F7N48O38S
Molecular Weight3769.79 g/mol
Exact Mass3767.36
IUPAC Name7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)N1CC(CC(=O)[C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)C1.CCC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)CC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)CC1CCC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)CC1CN(C)C1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)CC1CN(S(C)(=O)=O)C1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)N1CCC(N(C)C)CC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)N1CCC1
InChIInChI=1S/C27H31FN8O5.C27H29FN6O5.C26H26FN7O6.C25H26FN7O7S.C25H26FN7O5.C25H25FN6O5.C23H22FN7O5/c1-15(26(39)35-9-7-17(8-10-35)33(2)3)31-25(38)21-12-19(32-23-18(28)14-30-36(21)23)24(37)29-13-16-5-6-22-20(11-16)34(4)27(40)41-22;1-3-22(35)17-7-4-15(5-8-17)12-30-26(37)21-11-19(32-24-18(28)14-31-34(21)24)25(36)29-13-16-6-9-23-20(10-16)33(2)27(38)39-23;1-13(21(36)7-16-11-33(12-16)14(2)35)30-25(38)20-8-18(31-23-17(27)10-29-34(20)23)24(37)28-9-15-4-5-22-19(6-15)32(3)26(39)40-22;1-13(20(34)7-15-11-32(12-15)41(3,38)39)29-24(36)19-8-17(30-22-16(26)10-28-33(19)22)23(35)27-9-14-4-5-21-18(6-14)31(2)25(37)40-21;1-13(20(34)7-15-11-31(2)12-15)29-24(36)19-8-17(30-22-16(26)10-28-33(19)22)23(35)27-9-14-4-5-21-18(6-14)32(3)25(37)38-21;1-13(20(33)9-14-4-3-5-14)29-24(35)19-10-17(30-22-16(26)12-28-32(19)22)23(34)27-11-15-6-7-21-18(8-15)31(2)25(36)37-21;1-12(22(34)30-6-3-7-30)27-21(33)17-9-15(28-19-14(24)11-26-31(17)19)20(32)25-10-13-4-5-18-16(8-13)29(2)23(35)36-18/h5-6,11-12,14-15,17H,7-10,13H2,1-4H3,(H,29,37)(H,31,38);6,9-11,14-15,17H,3-5,7-8,12-13H2,1-2H3,(H,29,36)(H,30,37);4-6,8,10,13,16H,7,9,11-12H2,1-3H3,(H,28,37)(H,30,38);4-6,8,10,13,15H,7,9,11-12H2,1-3H3,(H,27,35)(H,29,36);4-6,8,10,13,15H,7,9,11-12H2,1-3H3,(H,27,35)(H,29,36);6-8,10,12-14H,3-5,9,11H2,1-2H3,(H,27,34)(H,29,35);4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,25,32)(H,27,33)/t15-;;4*13-;12-/m0.00000/s1
InChIKeyKRSYREKESZHCAH-XZNSMOENSA-N
XLogP8.28
TPSA1054.85 Ų
H-Bond Donors14
H-Bond Acceptors68
Rotatable Bonds54
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003769.79
LogP ≤ 58.28
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1068

Analyze 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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What is the IUPAC name of 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 159221454) is 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)N1CC(CC(=O)[C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)C1.CCC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)CC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)CC1CCC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)CC1CN(C)C1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)CC1CN(S(C)(=O)=O)C1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)N1CCC(N(C)C)CC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12)C(=O)N1CCC1.
What is the InChIKey of 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is KRSYREKESZHCAH-XZNSMOENSA-N. The full InChI is InChI=1S/C27H31FN8O5.C27H29FN6O5.C26H26FN7O6.C25H26FN7O7S.C25H26FN7O5.C25H25FN6O5.C23H22FN7O5/c1-15(26(39)35-9-7-17(8-10-35)33(2)3)31-25(38)21-12-19(32-23-18(28)14-30-36(21)23)24(37)29-13-16-5-6-22-20(11-16)34(4)27(40)41-22;1-3-22(35)17-7-4-15(5-8-17)12-30-26(37)21-11-19(32-24-18(28)14-31-34(21)24)25(36)29-13-16-6-9-23-20(10-16)33(2)27(38)39-23;1-13(21(36)7-16-11-33(12-16)14(2)35)30-25(38)20-8-18(31-23-17(27)10-29-34(20)23)24(37)28-9-15-4-5-22-19(6-15)32(3)26(39)40-22;1-13(20(34)7-15-11-32(12-15)41(3,38)39)29-24(36)19-8-17(30-22-16(26)10-28-33(19)22)23(35)27-9-14-4-5-21-18(6-14)31(2)25(37)40-21;1-13(20(34)7-15-11-31(2)12-15)29-24(36)19-8-17(30-22-16(26)10-28-33(19)22)23(35)27-9-14-4-5-21-18(6-14)32(3)25(37)38-21;1-13(20(33)9-14-4-3-5-14)29-24(35)19-10-17(30-22-16(26)12-28-32(19)22)23(34)27-11-15-6-7-21-18(8-15)31(2)25(36)37-21;1-12(22(34)30-6-3-7-30)27-21(33)17-9-15(28-19-14(24)11-26-31(17)19)20(32)25-10-13-4-5-18-16(8-13)29(2)23(35)36-18/h5-6,11-12,14-15,17H,7-10,13H2,1-4H3,(H,29,37)(H,31,38);6,9-11,14-15,17H,3-5,7-8,12-13H2,1-2H3,(H,29,36)(H,30,37);4-6,8,10,13,16H,7,9,11-12H2,1-3H3,(H,28,37)(H,30,38);4-6,8,10,13,15H,7,9,11-12H2,1-3H3,(H,27,35)(H,29,36);4-6,8,10,13,15H,7,9,11-12H2,1-3H3,(H,27,35)(H,29,36);6-8,10,12-14H,3-5,9,11H2,1-2H3,(H,27,34)(H,29,35);4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,25,32)(H,27,33)/t15-;;4*13-;12-/m0.00000/s1.
What are the key properties of 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 3769.79 g/mol, XLogP of 8.28, 54 rotatable bonds, 14 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-(azetidin-1-yl)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(2S)-4-(1-methylazetidin-3-yl)-3-oxobutan-2-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-4-(1-methylsulfonylazetidin-3-yl)-3-oxobutan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 159221454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).