7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C179H170F7N43O35 — CID 159672807

IUPAC7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)N1CC(CC(=O)[C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)C1.CCC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)CC1.CN1C[C@H](NC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)C1=O.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12)C(=O)CC1CCC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12)C(=O)CC1CN(C)C1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12)C(=O)N1CCC(N(C)C)CC1.O=C1Cc2cc(CNC(=O)c3cc(C(=O)NCC45C6C7C4C4C5C6C74c4ncn[nH]4)n4ncc(F)c4n3)ccc2O1
InChIInChI=1S/C28H21FN8O4.C27H30FN7O5.C27H28FN5O5.C26H25FN6O6.C25H25FN6O5.C25H24FN5O5.C21H17FN6O5/c29-12-7-34-37-14(5-13(35-23(12)37)24(39)30-6-10-1-2-15-11(3-10)4-16(38)41-15)25(40)31-8-27-17-20-18(27)22-19(27)21(17)28(20,22)26-32-9-33-36-26;1-15(27(39)34-8-6-18(7-9-34)33(2)3)31-26(38)21-12-20(32-24-19(28)14-30-35(21)24)25(37)29-13-16-4-5-22-17(10-16)11-23(36)40-22;1-2-22(34)17-6-3-15(4-7-17)12-30-27(37)21-11-20(32-25-19(28)14-31-33(21)25)26(36)29-13-16-5-8-23-18(9-16)10-24(35)38-23;1-13(21(35)6-16-11-32(12-16)14(2)34)30-26(38)20-8-19(31-24-18(27)10-29-33(20)24)25(37)28-9-15-3-4-22-17(5-15)7-23(36)39-22;1-13(20(33)6-15-11-31(2)12-15)29-25(36)19-8-18(30-23-17(26)10-28-32(19)23)24(35)27-9-14-3-4-21-16(5-14)7-22(34)37-21;1-13(20(32)8-14-3-2-4-14)29-25(35)19-10-18(30-23-17(26)12-28-31(19)23)24(34)27-11-15-5-6-21-16(7-15)9-22(33)36-21;1-27-9-14(21(27)32)26-20(31)15-6-13(25-18-12(22)8-24-28(15)18)19(30)23-7-10-2-3-16-11(4-10)5-17(29)33-16/h1-3,5,7,9,17-22H,4,6,8H2,(H,30,39)(H,31,40)(H,32,33,36);4-5,10,12,14-15,18H,6-9,11,13H2,1-3H3,(H,29,37)(H,31,38);5,8-9,11,14-15,17H,2-4,6-7,10,12-13H2,1H3,(H,29,36)(H,30,37);3-5,8,10,13,16H,6-7,9,11-12H2,1-2H3,(H,28,37)(H,30,38);3-5,8,10,13,15H,6-7,9,11-12H2,1-2H3,(H,27,35)(H,29,36);5-7,10,12-14H,2-4,8-9,11H2,1H3,(H,27,34)(H,29,35);2-4,6,8,14H,5,7,9H2,1H3,(H,23,30)(H,26,31)/t;15-;;3*13-;14-/m.0.0000/s1
InChIKeyMUFCGWKRYYCABN-KERZCEQKSA-N
MW3616.58 g/mol
LogP8.19
Rot. Bonds51

About 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 159672807) has the molecular formula C179H170F7N43O35 and a molecular weight of 3616.58 g/mol. Its IUPAC name is 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID159672807
Molecular FormulaC179H170F7N43O35
Molecular Weight3616.58 g/mol
Exact Mass3614.27
IUPAC Name7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)N1CC(CC(=O)[C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)C1.CCC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)CC1.CN1C[C@H](NC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)C1=O.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12)C(=O)CC1CCC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12)C(=O)CC1CN(C)C1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12)C(=O)N1CCC(N(C)C)CC1.O=C1Cc2cc(CNC(=O)c3cc(C(=O)NCC45C6C7C4C4C5C6C74c4ncn[nH]4)n4ncc(F)c4n3)ccc2O1
InChIInChI=1S/C28H21FN8O4.C27H30FN7O5.C27H28FN5O5.C26H25FN6O6.C25H25FN6O5.C25H24FN5O5.C21H17FN6O5/c29-12-7-34-37-14(5-13(35-23(12)37)24(39)30-6-10-1-2-15-11(3-10)4-16(38)41-15)25(40)31-8-27-17-20-18(27)22-19(27)21(17)28(20,22)26-32-9-33-36-26;1-15(27(39)34-8-6-18(7-9-34)33(2)3)31-26(38)21-12-20(32-24-19(28)14-30-35(21)24)25(37)29-13-16-4-5-22-17(10-16)11-23(36)40-22;1-2-22(34)17-6-3-15(4-7-17)12-30-27(37)21-11-20(32-25-19(28)14-31-33(21)25)26(36)29-13-16-5-8-23-18(9-16)10-24(35)38-23;1-13(21(35)6-16-11-32(12-16)14(2)34)30-26(38)20-8-19(31-24-18(27)10-29-33(20)24)25(37)28-9-15-3-4-22-17(5-15)7-23(36)39-22;1-13(20(33)6-15-11-31(2)12-15)29-25(36)19-8-18(30-23-17(26)10-28-32(19)23)24(35)27-9-14-3-4-21-16(5-14)7-22(34)37-21;1-13(20(32)8-14-3-2-4-14)29-25(35)19-10-18(30-23-17(26)12-28-31(19)23)24(34)27-11-15-5-6-21-16(7-15)9-22(33)36-21;1-27-9-14(21(27)32)26-20(31)15-6-13(25-18-12(22)8-24-28(15)18)19(30)23-7-10-2-3-16-11(4-10)5-17(29)33-16/h1-3,5,7,9,17-22H,4,6,8H2,(H,30,39)(H,31,40)(H,32,33,36);4-5,10,12,14-15,18H,6-9,11,13H2,1-3H3,(H,29,37)(H,31,38);5,8-9,11,14-15,17H,2-4,6-7,10,12-13H2,1H3,(H,29,36)(H,30,37);3-5,8,10,13,16H,6-7,9,11-12H2,1-2H3,(H,28,37)(H,30,38);3-5,8,10,13,15H,6-7,9,11-12H2,1-2H3,(H,27,35)(H,29,36);5-7,10,12-14H,2-4,8-9,11H2,1H3,(H,27,34)(H,29,35);2-4,6,8,14H,5,7,9H2,1H3,(H,23,30)(H,26,31)/t;15-;;3*13-;14-/m.0.0000/s1
InChIKeyMUFCGWKRYYCABN-KERZCEQKSA-N
XLogP8.19
TPSA980.09 Ų
H-Bond Donors15
H-Bond Acceptors60
Rotatable Bonds51
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003616.58
LogP ≤ 58.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1060

Analyze 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 159672807) is 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)N1CC(CC(=O)[C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)C1.CCC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)CC1.CN1C[C@H](NC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)O4)nc3c(F)cnn23)C1=O.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12)C(=O)CC1CCC1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12)C(=O)CC1CN(C)C1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)O3)nc2c(F)cnn12)C(=O)N1CCC(N(C)C)CC1.O=C1Cc2cc(CNC(=O)c3cc(C(=O)NCC45C6C7C4C4C5C6C74c4ncn[nH]4)n4ncc(F)c4n3)ccc2O1.
What is the InChIKey of 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is MUFCGWKRYYCABN-KERZCEQKSA-N. The full InChI is InChI=1S/C28H21FN8O4.C27H30FN7O5.C27H28FN5O5.C26H25FN6O6.C25H25FN6O5.C25H24FN5O5.C21H17FN6O5/c29-12-7-34-37-14(5-13(35-23(12)37)24(39)30-6-10-1-2-15-11(3-10)4-16(38)41-15)25(40)31-8-27-17-20-18(27)22-19(27)21(17)28(20,22)26-32-9-33-36-26;1-15(27(39)34-8-6-18(7-9-34)33(2)3)31-26(38)21-12-20(32-24-19(28)14-30-35(21)24)25(37)29-13-16-4-5-22-17(10-16)11-23(36)40-22;1-2-22(34)17-6-3-15(4-7-17)12-30-27(37)21-11-20(32-25-19(28)14-31-33(21)25)26(36)29-13-16-5-8-23-18(9-16)10-24(35)38-23;1-13(21(35)6-16-11-32(12-16)14(2)34)30-26(38)20-8-19(31-24-18(27)10-29-33(20)24)25(37)28-9-15-3-4-22-17(5-15)7-23(36)39-22;1-13(20(33)6-15-11-31(2)12-15)29-25(36)19-8-18(30-23-17(26)10-28-32(19)23)24(35)27-9-14-3-4-21-16(5-14)7-22(34)37-21;1-13(20(32)8-14-3-2-4-14)29-25(35)19-10-18(30-23-17(26)12-28-31(19)23)24(34)27-11-15-5-6-21-16(7-15)9-22(33)36-21;1-27-9-14(21(27)32)26-20(31)15-6-13(25-18-12(22)8-24-28(15)18)19(30)23-7-10-2-3-16-11(4-10)5-17(29)33-16/h1-3,5,7,9,17-22H,4,6,8H2,(H,30,39)(H,31,40)(H,32,33,36);4-5,10,12,14-15,18H,6-9,11,13H2,1-3H3,(H,29,37)(H,31,38);5,8-9,11,14-15,17H,2-4,6-7,10,12-13H2,1H3,(H,29,36)(H,30,37);3-5,8,10,13,16H,6-7,9,11-12H2,1-2H3,(H,28,37)(H,30,38);3-5,8,10,13,15H,6-7,9,11-12H2,1-2H3,(H,27,35)(H,29,36);5-7,10,12-14H,2-4,8-9,11H2,1H3,(H,27,34)(H,29,35);2-4,6,8,14H,5,7,9H2,1H3,(H,23,30)(H,26,31)/t;15-;;3*13-;14-/m.0.0000/s1.
What are the key properties of 7-N-[(2S)-4-(1-acetylazetidin-3-yl)-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 3616.58 g/mol, XLogP of 8.19, 51 rotatable bonds, 15 hydrogen bond donors, and 60 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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2S)-4-cyclobutyl-3-oxobutan-2-yl]-3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-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-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(3S)-1-methyl-2-oxoazetidin-3-yl]-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[(4-propanoylcyclohexyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1-benzofuran-5-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)cuban-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 159672807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).