5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide

C33H27ClF6N8O4S — CID 134443804

About 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide

5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 134443804) has the molecular formula C33H27ClF6N8O4S and a molecular weight of 781.14 g/mol. Its IUPAC name is 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide
• PubChem CID: 134443804
• Molecular Formula: C33H27ClF6N8O4S
• Molecular Weight: 781.14 g/mol
• Exact Mass: 780.15
• IUPAC Name: 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(C(N)=O)cnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3C[C@H]43)c21
• InChI: InChI=1S/C33H27ClF6N8O4S/c1-47-28-17(3-4-21(34)25(28)32(45-47)46-53(2,51)52)18-8-14(31(41)50)11-42-26(18)22(7-13-5-15(35)9-16(36)6-13)43-23(49)12-48-29-24(27(44-48)30(37)38)19-10-20(19)33(29,39)40/h3-6,8-9,11,19-20,22,30H,7,10,12H2,1-2H3,(H2,41,50)(H,43,49)(H,45,46)/t19-,20?,22-/m0/s1
• InChIKey: REVODBDRURMBLK-DJJOMLBWSA-N
• XLogP: 5.48
• TPSA: 166.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.14
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide (CID 134443804) is 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(C(N)=O)cnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3C[C@H]43)c21.

What is the InChIKey of 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide?

The InChIKey is REVODBDRURMBLK-DJJOMLBWSA-N. The full InChI is InChI=1S/C33H27ClF6N8O4S/c1-47-28-17(3-4-21(34)25(28)32(45-47)46-53(2,51)52)18-8-14(31(41)50)11-42-26(18)22(7-13-5-15(35)9-16(36)6-13)43-23(49)12-48-29-24(27(44-48)30(37)38)19-10-20(19)33(29,39)40/h3-6,8-9,11,19-20,22,30H,7,10,12H2,1-2H3,(H2,41,50)(H,43,49)(H,45,46)/t19-,20?,22-/m0/s1.

What are the key properties of 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide?

5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 781.14 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 134443804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).