N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide

C39H40ClF2N7O5S2 — CID 163984724

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide (PubChem CID 163984724) has the molecular formula C39H40ClF2N7O5S2 and a molecular weight of 824.38 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide
• PubChem CID: 163984724
• Molecular Formula: C39H40ClF2N7O5S2
• Molecular Weight: 824.38 g/mol
• Exact Mass: 823.22
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(CCC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ncc4ccccc43)c21
• InChI: InChI=1S/C39H40ClF2N7O5S2/c1-39(2,56(53,54)28-10-11-28)16-15-27-9-12-29(30-13-14-31(40)35-37(30)48(3)46-38(35)47-55(4,51)52)36(44-27)32(19-23-17-25(41)20-26(42)18-23)45-34(50)22-49-33-8-6-5-7-24(33)21-43-49/h5-9,12-14,17-18,20-21,28,32H,10-11,15-16,19,22H2,1-4H3,(H,45,50)(H,46,47)/t32-/m0/s1
• InChIKey: TVGLKFXPOFZBFQ-YTTGMZPUSA-N
• XLogP: 6.68
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.38
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide (CID 163984724) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(CCC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ncc4ccccc43)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide?

The InChIKey is TVGLKFXPOFZBFQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H40ClF2N7O5S2/c1-39(2,56(53,54)28-10-11-28)16-15-27-9-12-29(30-13-14-31(40)35-37(30)48(3)46-38(35)47-55(4,51)52)36(44-27)32(19-23-17-25(41)20-26(42)18-23)45-34(50)22-49-33-8-6-5-7-24(33)21-43-49/h5-9,12-14,17-18,20-21,28,32H,10-11,15-16,19,22H2,1-4H3,(H,45,50)(H,46,47)/t32-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide has a molecular weight of 824.38 g/mol, XLogP of 6.68, 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-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-indazol-1-ylacetamide is sourced from PubChem (CID 163984724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).