N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide

C31H26ClF2N7O — CID 139429661

About N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide (PubChem CID 139429661) has the molecular formula C31H26ClF2N7O and a molecular weight of 586.05 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide
• PubChem CID: 139429661
• Molecular Formula: C31H26ClF2N7O
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.19
• IUPAC Name: N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide
• SMILES: Cc1ccc(-c2ccc(Cl)c3c(N)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2nc3ccccc3[nH]2)n1
• InChI: InChI=1S/C31H26ClF2N7O/c1-16-7-8-20(21-9-10-22(32)28-30(21)41(2)40-31(28)35)29(36-16)25(13-17-11-18(33)14-19(34)12-17)39-27(42)15-26-37-23-5-3-4-6-24(23)38-26/h3-12,14,25H,13,15H2,1-2H3,(H2,35,40)(H,37,38)(H,39,42)/t25-/m0/s1
• InChIKey: GBBLXLLHKRKJNN-VWLOTQADSA-N
• XLogP: 5.98
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide?

The IUPAC name of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide (CID 139429661) is N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide?

The canonical SMILES for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide is Cc1ccc(-c2ccc(Cl)c3c(N)nn(C)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2nc3ccccc3[nH]2)n1.

What is the InChIKey of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide?

The InChIKey is GBBLXLLHKRKJNN-VWLOTQADSA-N. The full InChI is InChI=1S/C31H26ClF2N7O/c1-16-7-8-20(21-9-10-22(32)28-30(21)41(2)40-31(28)35)29(36-16)25(13-17-11-18(33)14-19(34)12-17)39-27(42)15-26-37-23-5-3-4-6-24(23)38-26/h3-12,14,25H,13,15H2,1-2H3,(H2,35,40)(H,37,38)(H,39,42)/t25-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide?

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide has a molecular weight of 586.05 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-benzimidazol-2-yl)acetamide is sourced from PubChem (CID 139429661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).