N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide

C40H38ClF6N7O5S2 — CID 139429266

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 139429266) has the molecular formula C40H38ClF6N7O5S2 and a molecular weight of 910.36 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 139429266
• Molecular Formula: C40H38ClF6N7O5S2
• Molecular Weight: 910.36 g/mol
• Exact Mass: 909.20
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)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)c(C4CC4)c3C(F)F)c21
• InChI: InChI=1S/C40H38ClF6N7O5S2/c1-40(2,61(58,59)25-8-9-25)14-13-24-7-10-26(27-11-12-28(41)32-35(27)53(3)51-39(32)52-60(4,56)57)33(48-24)29(17-20-15-22(42)18-23(43)16-20)49-30(55)19-54-36(38(46)47)31(21-5-6-21)34(50-54)37(44)45/h7,10-12,15-16,18,21,25,29,37-38H,5-6,8-9,17,19H2,1-4H3,(H,49,55)(H,51,52)/t29-/m0/s1
• InChIKey: XTSOKOUVAHQTKA-LJAQVGFWSA-N
• XLogP: 7.70
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.36
LogP ≤ 5	7.70
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 N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide (CID 139429266) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide is Cn1nc(NS(C)(=O)=O)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)c(C4CC4)c3C(F)F)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?

The InChIKey is XTSOKOUVAHQTKA-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H38ClF6N7O5S2/c1-40(2,61(58,59)25-8-9-25)14-13-24-7-10-26(27-11-12-28(41)32-35(27)53(3)51-39(32)52-60(4,56)57)33(48-24)29(17-20-15-22(42)18-23(43)16-20)49-30(55)19-54-36(38(46)47)31(21-5-6-21)34(50-54)37(44)45/h7,10-12,15-16,18,21,25,29,37-38H,5-6,8-9,17,19H2,1-4H3,(H,49,55)(H,51,52)/t29-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 910.36 g/mol, XLogP of 7.70, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 139429266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).