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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

C45H40ClF6N7O5S2 — CID 146247808

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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 146247808) has the molecular formula C45H40ClF6N7O5S2 and a molecular weight of 972.43 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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
• PubChem CID: 146247808
• Molecular Formula: C45H40ClF6N7O5S2
• Molecular Weight: 972.43 g/mol
• Exact Mass: 971.21
• 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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
• SMILES: Cn1nc(NS(=O)(=O)CC2CC2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[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/C45H40ClF6N7O5S2/c1-44(2,66(63,64)28-10-11-28)16-15-27-9-12-29(30-13-14-33(46)37-40(30)58(3)56-43(37)57-65(61,62)22-23-7-8-23)38(53-27)34(19-24-17-25(47)20-26(48)18-24)54-35(60)21-59-41-36(39(55-59)42(49)50)31-5-4-6-32(31)45(41,51)52/h9,12-14,17-18,20,23,28,31-32,34,42H,6-8,10-11,19,21-22H2,1-3H3,(H,54,60)(H,56,57)/t31-,32+,34-/m0/s1
• InChIKey: VHRGFKQGHQNNJO-MVIDNBQJSA-N
• XLogP: 7.87
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.43
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 146247808) 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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is Cn1nc(NS(=O)(=O)CC2CC2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The InChIKey is VHRGFKQGHQNNJO-MVIDNBQJSA-N. The full InChI is InChI=1S/C45H40ClF6N7O5S2/c1-44(2,66(63,64)28-10-11-28)16-15-27-9-12-29(30-13-14-33(46)37-40(30)58(3)56-43(37)57-65(61,62)22-23-7-8-23)38(53-27)34(19-24-17-25(47)20-26(48)18-24)54-35(60)21-59-41-36(39(55-59)42(49)50)31-5-4-6-32(31)45(41,51)52/h9,12-14,17-18,20,23,28,31-32,34,42H,6-8,10-11,19,21-22H2,1-3H3,(H,54,60)(H,56,57)/t31-,32+,34-/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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 972.43 g/mol, XLogP of 7.87, 14 rotatable bonds, 2 hydrogen bond donors, and 10 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-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 146247808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).