2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide

C41H37F6N9O4S2 — CID 166911376

About 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide

2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 166911376) has the molecular formula C41H37F6N9O4S2 and a molecular weight of 897.93 g/mol. Its IUPAC name is 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide
• PubChem CID: 166911376
• Molecular Formula: C41H37F6N9O4S2
• Molecular Weight: 897.93 g/mol
• Exact Mass: 897.23
• IUPAC Name: 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide
• SMILES: Cn1nc(NS(=O)(=O)C2CC2)c2cccc(-c3cc4sc(NCC(C)(C)O)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3CC#C[C@H]43)c21
• InChI: InChI=1S/C41H37F6N9O4S2/c1-40(2,58)18-48-39-51-38-29(61-39)16-26(23-6-4-8-25-34(23)55(3)53-37(25)54-62(59,60)22-10-11-22)32(50-38)28(14-19-12-20(42)15-21(43)13-19)49-30(57)17-56-35-31(33(52-56)36(44)45)24-7-5-9-27(24)41(35,46)47/h4,6,8,12-13,15-16,22,24,27-28,36,58H,9-11,14,17-18H2,1-3H3,(H,49,57)(H,53,54)(H,48,50,51)/t24-,27+,28-/m0/s1
• InChIKey: KGSXHJQYEDSSAI-VCTRFXNDSA-N
• XLogP: 7.06
• TPSA: 168.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.93
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The IUPAC name of 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 166911376) is 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The canonical SMILES for 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide is Cn1nc(NS(=O)(=O)C2CC2)c2cccc(-c3cc4sc(NCC(C)(C)O)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3CC#C[C@H]43)c21.

What is the InChIKey of 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The InChIKey is KGSXHJQYEDSSAI-VCTRFXNDSA-N. The full InChI is InChI=1S/C41H37F6N9O4S2/c1-40(2,58)18-48-39-51-38-29(61-39)16-26(23-6-4-8-25-34(23)55(3)53-37(25)54-62(59,60)22-10-11-22)32(50-38)28(14-19-12-20(42)15-21(43)13-19)49-30(57)17-56-35-31(33(52-56)36(44)45)24-7-5-9-27(24)41(35,46)47/h4,6,8,12-13,15-16,22,24,27-28,36,58H,9-11,14,17-18H2,1-3H3,(H,49,57)(H,53,54)(H,48,50,51)/t24-,27+,28-/m0/s1.

What are the key properties of 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?

2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 897.93 g/mol, XLogP of 7.06, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[6-[3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-2-[(2-hydroxy-2-methylpropyl)amino]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 166911376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).