N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane

C70H62Cl2F12N16O6S2 — CID 160722982

About N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane

N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane (PubChem CID 160722982) has the molecular formula C70H62Cl2F12N16O6S2 and a molecular weight of 1586.39 g/mol. Its IUPAC name is N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane
• PubChem CID: 160722982
• Molecular Formula: C70H62Cl2F12N16O6S2
• Molecular Weight: 1586.39 g/mol
• Exact Mass: 1584.37
• IUPAC Name: N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane
• SMILES: C.C.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc4cc[nH]c4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc4cc[nH]c4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/2C34H27ClF6N8O3S.2CH4/c2*1-48-29-18(3-4-22(35)26(29)33(46-48)47-53(2,51)52)19-10-15-5-6-42-32(15)44-27(19)23(9-14-7-16(36)11-17(37)8-14)43-24(50)13-49-30-25(28(45-49)31(38)39)20-12-21(20)34(30,40)41;;/h2*3-8,10-11,20-21,23,31H,9,12-13H2,1-2H3,(H,42,44)(H,43,50)(H,46,47);2*1H4/t20-,21+,23?;20-,21+,23-;;/m00../s1
• InChIKey: RTIPELZFVWVPQY-MJMDHNNFSA-N
• XLogP: 15.00
• TPSA: 279.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1586.39
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane?

The IUPAC name of N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane (CID 160722982) is N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane.

What is the SMILES notation for N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane?

The canonical SMILES for N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane is C.C.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc4cc[nH]c4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc4cc[nH]c4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane?

The InChIKey is RTIPELZFVWVPQY-MJMDHNNFSA-N. The full InChI is InChI=1S/2C34H27ClF6N8O3S.2CH4/c2*1-48-29-18(3-4-22(35)26(29)33(46-48)47-53(2,51)52)19-10-15-5-6-42-32(15)44-27(19)23(9-14-7-16(36)11-17(37)8-14)43-24(50)13-49-30-25(28(45-49)31(38)39)20-12-21(20)34(30,40)41;;/h2*3-8,10-11,20-21,23,31H,9,12-13H2,1-2H3,(H,42,44)(H,43,50)(H,46,47);2*1H4/t20-,21+,23?;20-,21+,23-;;/m00../s1.

What are the key properties of N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane?

N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane has a molecular weight of 1586.39 g/mol, XLogP of 15.00, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[1-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;methane is sourced from PubChem (CID 160722982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).