2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide

C40H40F7N9O4S2 — CID 174072257

About 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide

2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (PubChem CID 174072257) has the molecular formula C40H40F7N9O4S2 and a molecular weight of 907.94 g/mol. Its IUPAC name is 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
• PubChem CID: 174072257
• Molecular Formula: C40H40F7N9O4S2
• Molecular Weight: 907.94 g/mol
• Exact Mass: 907.25
• IUPAC Name: 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide
• SMILES: C[C@H]1C[C@H]1C(F)(F)c1cc(C(F)(F)F)nn1CC(=O)NC(Cc1cc(F)cc(F)c1)c1nc2nc(N3CCC(C)(O)CC3)sc2cc1-c1cccc2c(NS(C)(=O)=O)nn(C)c12
• InChI: InChI=1S/C40H40F7N9O4S2/c1-20-12-27(20)39(43,44)31-18-30(40(45,46)47)51-56(31)19-32(57)48-28(15-21-13-22(41)16-23(42)14-21)33-26(24-6-5-7-25-34(24)54(3)52-35(25)53-62(4,59)60)17-29-36(49-33)50-37(61-29)55-10-8-38(2,58)9-11-55/h5-7,13-14,16-18,20,27-28,58H,8-12,15,19H2,1-4H3,(H,48,57)(H,52,53)/t20-,27+,28?/m0/s1
• InChIKey: XHSCOCWYPLDFEQ-WKDKRSGCSA-N
• XLogP: 7.31
• TPSA: 160.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.94
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

The IUPAC name of 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide (CID 174072257) is 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide.

What is the SMILES notation for 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

The canonical SMILES for 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is C[C@H]1C[C@H]1C(F)(F)c1cc(C(F)(F)F)nn1CC(=O)NC(Cc1cc(F)cc(F)c1)c1nc2nc(N3CCC(C)(O)CC3)sc2cc1-c1cccc2c(NS(C)(=O)=O)nn(C)c12.

What is the InChIKey of 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

The InChIKey is XHSCOCWYPLDFEQ-WKDKRSGCSA-N. The full InChI is InChI=1S/C40H40F7N9O4S2/c1-20-12-27(20)39(43,44)31-18-30(40(45,46)47)51-56(31)19-32(57)48-28(15-21-13-22(41)16-23(42)14-21)33-26(24-6-5-7-25-34(24)54(3)52-35(25)53-62(4,59)60)17-29-36(49-33)50-37(61-29)55-10-8-38(2,58)9-11-55/h5-7,13-14,16-18,20,27-28,58H,8-12,15,19H2,1-4H3,(H,48,57)(H,52,53)/t20-,27+,28?/m0/s1.

What are the key properties of 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide?

2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide has a molecular weight of 907.94 g/mol, XLogP of 7.31, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[difluoro-[(1R,2S)-2-methylcyclopropyl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 174072257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).