N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

C139H107Cl4F20N25O13S3 — CID 158465037

IUPACN-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc4ccccc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3c[nH]c4ccc(O)cc34)c21.N#Cc1cc(-c2cc3[nH]ncc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2C[C@H]32)ccc1Cl.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc(Cl)c(C(=O)CS(=O)(=O)C2CC2)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc(Cl)c(C(=O)CS(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C37H31ClF6N6O4S.C36H29ClF2N6O4S.C35H27ClF6N6O4S.C31H20ClF6N7O/c38-26-6-5-18(10-24(26)30(51)16-55(53,54)21-3-1-2-4-21)22-13-27-29(14-45-48-27)47-33(22)28(9-17-7-19(39)11-20(40)8-17)46-31(52)15-50-35-32(34(49-50)36(41)42)23-12-25(23)37(35,43)44;1-45-35-25(8-9-28(37)33(35)36(43-45)44-50(2,48)49)27-14-20-5-3-4-6-29(20)42-34(27)31(13-19-11-22(38)16-23(39)12-19)41-32(47)15-21-18-40-30-10-7-24(46)17-26(21)30;36-24-4-1-16(8-22(24)28(49)14-53(51,52)19-2-3-19)20-11-25-27(12-43-46-25)45-31(20)26(7-15-5-17(37)9-18(38)6-15)44-29(50)13-48-33-30(32(47-48)34(39)40)21-10-23(21)35(33,41)42;32-21-2-1-14(6-15(21)10-39)18-9-22-24(11-40-43-22)42-27(18)23(5-13-3-16(33)7-17(34)4-13)41-25(46)12-45-29-26(28(44-45)30(35)36)19-8-20(19)31(29,37)38/h5-8,10-11,13-14,21,23,25,28,36H,1-4,9,12,15-16H2,(H,45,48)(H,46,52);3-12,14,16-18,31,40,46H,13,15H2,1-2H3,(H,41,47)(H,43,44);1,4-6,8-9,11-12,19,21,23,26,34H,2-3,7,10,13-14H2,(H,43,46)(H,44,50);1-4,6-7,9,11,19-20,23,30H,5,8,12H2,(H,40,43)(H,41,46)/t23-,25?,28?;31-;21-,23?,26?;19-,20?,23?/m0000/s1
InChIKeyHFQOSMDZFYEYNL-OQHAFOLHSA-N
MW2953.52 g/mol
LogP28.09
Rot. Bonds41

About N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (PubChem CID 158465037) has the molecular formula C139H107Cl4F20N25O13S3 and a molecular weight of 2953.52 g/mol. Its IUPAC name is N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
PubChem CID158465037
Molecular FormulaC139H107Cl4F20N25O13S3
Molecular Weight2953.52 g/mol
Exact Mass2949.61
IUPAC NameN-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc4ccccc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3c[nH]c4ccc(O)cc34)c21.N#Cc1cc(-c2cc3[nH]ncc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2C[C@H]32)ccc1Cl.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc(Cl)c(C(=O)CS(=O)(=O)C2CC2)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc(Cl)c(C(=O)CS(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C37H31ClF6N6O4S.C36H29ClF2N6O4S.C35H27ClF6N6O4S.C31H20ClF6N7O/c38-26-6-5-18(10-24(26)30(51)16-55(53,54)21-3-1-2-4-21)22-13-27-29(14-45-48-27)47-33(22)28(9-17-7-19(39)11-20(40)8-17)46-31(52)15-50-35-32(34(49-50)36(41)42)23-12-25(23)37(35,43)44;1-45-35-25(8-9-28(37)33(35)36(43-45)44-50(2,48)49)27-14-20-5-3-4-6-29(20)42-34(27)31(13-19-11-22(38)16-23(39)12-19)41-32(47)15-21-18-40-30-10-7-24(46)17-26(21)30;36-24-4-1-16(8-22(24)28(49)14-53(51,52)19-2-3-19)20-11-25-27(12-43-46-25)45-31(20)26(7-15-5-17(37)9-18(38)6-15)44-29(50)13-48-33-30(32(47-48)34(39)40)21-10-23(21)35(33,41)42;32-21-2-1-14(6-15(21)10-39)18-9-22-24(11-40-43-22)42-27(18)23(5-13-3-16(33)7-17(34)4-13)41-25(46)12-45-29-26(28(44-45)30(35)36)19-8-20(19)31(29,37)38/h5-8,10-11,13-14,21,23,25,28,36H,1-4,9,12,15-16H2,(H,45,48)(H,46,52);3-12,14,16-18,31,40,46H,13,15H2,1-2H3,(H,41,47)(H,43,44);1,4-6,8-9,11-12,19,21,23,26,34H,2-3,7,10,13-14H2,(H,43,46)(H,44,50);1-4,6-7,9,11,19-20,23,30H,5,8,12H2,(H,40,43)(H,41,46)/t23-,25?,28?;31-;21-,23?,26?;19-,20?,23?/m0000/s1
InChIKeyHFQOSMDZFYEYNL-OQHAFOLHSA-N
XLogP28.09
TPSA533.68 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds41
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002953.52
LogP ≤ 528.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Analyze N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The IUPAC name of N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (CID 158465037) is N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc4ccccc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3c[nH]c4ccc(O)cc34)c21.N#Cc1cc(-c2cc3[nH]ncc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2C[C@H]32)ccc1Cl.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc(Cl)c(C(=O)CS(=O)(=O)C2CC2)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc(Cl)c(C(=O)CS(=O)(=O)C2CCCC2)c1.
What is the InChIKey of N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The InChIKey is HFQOSMDZFYEYNL-OQHAFOLHSA-N. The full InChI is InChI=1S/C37H31ClF6N6O4S.C36H29ClF2N6O4S.C35H27ClF6N6O4S.C31H20ClF6N7O/c38-26-6-5-18(10-24(26)30(51)16-55(53,54)21-3-1-2-4-21)22-13-27-29(14-45-48-27)47-33(22)28(9-17-7-19(39)11-20(40)8-17)46-31(52)15-50-35-32(34(49-50)36(41)42)23-12-25(23)37(35,43)44;1-45-35-25(8-9-28(37)33(35)36(43-45)44-50(2,48)49)27-14-20-5-3-4-6-29(20)42-34(27)31(13-19-11-22(38)16-23(39)12-19)41-32(47)15-21-18-40-30-10-7-24(46)17-26(21)30;36-24-4-1-16(8-22(24)28(49)14-53(51,52)19-2-3-19)20-11-25-27(12-43-46-25)45-31(20)26(7-15-5-17(37)9-18(38)6-15)44-29(50)13-48-33-30(32(47-48)34(39)40)21-10-23(21)35(33,41)42;32-21-2-1-14(6-15(21)10-39)18-9-22-24(11-40-43-22)42-27(18)23(5-13-3-16(33)7-17(34)4-13)41-25(46)12-45-29-26(28(44-45)30(35)36)19-8-20(19)31(29,37)38/h5-8,10-11,13-14,21,23,25,28,36H,1-4,9,12,15-16H2,(H,45,48)(H,46,52);3-12,14,16-18,31,40,46H,13,15H2,1-2H3,(H,41,47)(H,43,44);1,4-6,8-9,11-12,19,21,23,26,34H,2-3,7,10,13-14H2,(H,43,46)(H,44,50);1-4,6-7,9,11,19-20,23,30H,5,8,12H2,(H,40,43)(H,41,46)/t23-,25?,28?;31-;21-,23?,26?;19-,20?,23?/m0000/s1.
What are the key properties of N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide has a molecular weight of 2953.52 g/mol, XLogP of 28.09, 41 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(4-chloro-3-cyanophenyl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopentylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[6-[4-chloro-3-(2-cyclopropylsulfonylacetyl)phenyl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 158465037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).