7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane

C178H181F9N46O33S2 — CID 158252823

IUPAC7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane
SMILESC.C.C.C.CC(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CN(C)C(=O)C1CC2CCC1CC2CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12.CS(=O)(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(C(C)(F)F)n4)n4ncc(F)c4n3)cc21.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(S(C)(=O)=O)c4)n4ncc(F)c4n3)cc21.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C29H32FN7O5.C25H20F3N7O4.2C25H26FN7O4.2C25H21FN6O6S.C20H19FN6O4.4CH4/c1-35(2)28(40)19-10-16-5-6-17(19)9-18(16)13-32-27(39)23-11-21(34-25-20(30)14-33-37(23)25)26(38)31-12-15-4-7-24-22(8-15)36(3)29(41)42-24;1-25(27,28)20-5-3-4-14(32-20)11-30-23(37)18-9-16(33-21-15(26)12-31-35(18)21)22(36)29-10-13-6-7-19-17(8-13)34(2)24(38)39-19;2*26-17-11-29-33-20(25(36)28-10-16-12-32-5-3-15(16)4-6-32)8-19(31-23(17)33)24(35)27-9-14-1-2-21-18(7-14)30-22(34)13-37-21;1-39(36,37)16-5-2-14(3-6-16)10-28-25(35)20-9-19(31-23-17(26)12-29-32(20)23)24(34)27-11-15-4-7-21-18(8-15)30-22(33)13-38-21;1-31-19-9-15(6-7-21(19)38-25(31)35)12-27-23(33)18-10-20(32-22(30-18)17(26)13-29-32)24(34)28-11-14-4-3-5-16(8-14)39(2,36)37;1-10(2)24-20(30)15-6-14(26-18-12(21)8-23-27(15)18)19(29)22-7-11-3-4-16-13(5-11)25-17(28)9-31-16;;;;/h4,7-8,11,14,16-19H,5-6,9-10,12-13H2,1-3H3,(H,31,38)(H,32,39);3-9,12H,10-11H2,1-2H3,(H,29,36)(H,30,37);2*1-2,7-8,11,15-16H,3-6,9-10,12-13H2,(H,27,35)(H,28,36)(H,30,34);2-9,12H,10-11,13H2,1H3,(H,27,34)(H,28,35)(H,30,33);3-10,13H,11-12H2,1-2H3,(H,27,33)(H,28,34);3-6,8,10H,7,9H2,1-2H3,(H,22,29)(H,24,30)(H,25,28);4*1H4/t;;2*16-;;;;;;;/m..10......./s1
InChIKeyGGXPQTZDMRMOPG-RORVUAPFSA-N
MW3727.81 g/mol
LogP14.05
Rot. Bonds45

About 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane

7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane (PubChem CID 158252823) has the molecular formula C178H181F9N46O33S2 and a molecular weight of 3727.81 g/mol. Its IUPAC name is 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane.

Molecular Properties

Compound Name7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane
PubChem CID158252823
Molecular FormulaC178H181F9N46O33S2
Molecular Weight3727.81 g/mol
Exact Mass3725.32
IUPAC Name7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane
SMILESC.C.C.C.CC(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CN(C)C(=O)C1CC2CCC1CC2CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12.CS(=O)(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(C(C)(F)F)n4)n4ncc(F)c4n3)cc21.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(S(C)(=O)=O)c4)n4ncc(F)c4n3)cc21.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C29H32FN7O5.C25H20F3N7O4.2C25H26FN7O4.2C25H21FN6O6S.C20H19FN6O4.4CH4/c1-35(2)28(40)19-10-16-5-6-17(19)9-18(16)13-32-27(39)23-11-21(34-25-20(30)14-33-37(23)25)26(38)31-12-15-4-7-24-22(8-15)36(3)29(41)42-24;1-25(27,28)20-5-3-4-14(32-20)11-30-23(37)18-9-16(33-21-15(26)12-31-35(18)21)22(36)29-10-13-6-7-19-17(8-13)34(2)24(38)39-19;2*26-17-11-29-33-20(25(36)28-10-16-12-32-5-3-15(16)4-6-32)8-19(31-23(17)33)24(35)27-9-14-1-2-21-18(7-14)30-22(34)13-37-21;1-39(36,37)16-5-2-14(3-6-16)10-28-25(35)20-9-19(31-23-17(26)12-29-32(20)23)24(34)27-11-15-4-7-21-18(8-15)30-22(33)13-38-21;1-31-19-9-15(6-7-21(19)38-25(31)35)12-27-23(33)18-10-20(32-22(30-18)17(26)13-29-32)24(34)28-11-14-4-3-5-16(8-14)39(2,36)37;1-10(2)24-20(30)15-6-14(26-18-12(21)8-23-27(15)18)19(29)22-7-11-3-4-16-13(5-11)25-17(28)9-31-16;;;;/h4,7-8,11,14,16-19H,5-6,9-10,12-13H2,1-3H3,(H,31,38)(H,32,39);3-9,12H,10-11H2,1-2H3,(H,29,36)(H,30,37);2*1-2,7-8,11,15-16H,3-6,9-10,12-13H2,(H,27,35)(H,28,36)(H,30,34);2-9,12H,10-11,13H2,1H3,(H,27,34)(H,28,35)(H,30,33);3-10,13H,11-12H2,1-2H3,(H,27,33)(H,28,34);3-6,8,10H,7,9H2,1-2H3,(H,22,29)(H,24,30)(H,25,28);4*1H4/t;;2*16-;;;;;;;/m..10......./s1
InChIKeyGGXPQTZDMRMOPG-RORVUAPFSA-N
XLogP14.05
TPSA985.43 Ų
H-Bond Donors18
H-Bond Acceptors60
Rotatable Bonds45
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003727.81
LogP ≤ 514.05
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1060

Analyze 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane?
The IUPAC name of 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane (CID 158252823) is 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane.
What is the SMILES notation for 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane?
The canonical SMILES for 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane is C.C.C.C.CC(C)NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.CN(C)C(=O)C1CC2CCC1CC2CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12.CS(=O)(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(C(C)(F)F)n4)n4ncc(F)c4n3)cc21.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(S(C)(=O)=O)c4)n4ncc(F)c4n3)cc21.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NC[C@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc2N1.
What is the InChIKey of 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane?
The InChIKey is GGXPQTZDMRMOPG-RORVUAPFSA-N. The full InChI is InChI=1S/C29H32FN7O5.C25H20F3N7O4.2C25H26FN7O4.2C25H21FN6O6S.C20H19FN6O4.4CH4/c1-35(2)28(40)19-10-16-5-6-17(19)9-18(16)13-32-27(39)23-11-21(34-25-20(30)14-33-37(23)25)26(38)31-12-15-4-7-24-22(8-15)36(3)29(41)42-24;1-25(27,28)20-5-3-4-14(32-20)11-30-23(37)18-9-16(33-21-15(26)12-31-35(18)21)22(36)29-10-13-6-7-19-17(8-13)34(2)24(38)39-19;2*26-17-11-29-33-20(25(36)28-10-16-12-32-5-3-15(16)4-6-32)8-19(31-23(17)33)24(35)27-9-14-1-2-21-18(7-14)30-22(34)13-37-21;1-39(36,37)16-5-2-14(3-6-16)10-28-25(35)20-9-19(31-23-17(26)12-29-32(20)23)24(34)27-11-15-4-7-21-18(8-15)30-22(33)13-38-21;1-31-19-9-15(6-7-21(19)38-25(31)35)12-27-23(33)18-10-20(32-22(30-18)17(26)13-29-32)24(34)28-11-14-4-3-5-16(8-14)39(2,36)37;1-10(2)24-20(30)15-6-14(26-18-12(21)8-23-27(15)18)19(29)22-7-11-3-4-16-13(5-11)25-17(28)9-31-16;;;;/h4,7-8,11,14,16-19H,5-6,9-10,12-13H2,1-3H3,(H,31,38)(H,32,39);3-9,12H,10-11H2,1-2H3,(H,29,36)(H,30,37);2*1-2,7-8,11,15-16H,3-6,9-10,12-13H2,(H,27,35)(H,28,36)(H,30,34);2-9,12H,10-11,13H2,1H3,(H,27,34)(H,28,35)(H,30,33);3-10,13H,11-12H2,1-2H3,(H,27,33)(H,28,34);3-6,8,10H,7,9H2,1-2H3,(H,22,29)(H,24,30)(H,25,28);4*1H4/t;;2*16-;;;;;;;/m..10......./s1.
What are the key properties of 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane?
7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane has a molecular weight of 3727.81 g/mol, XLogP of 14.05, 45 rotatable bonds, 18 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[5-(dimethylcarbamoyl)-2-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-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-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;methane is sourced from PubChem (CID 158252823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).