N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide

C31H28N6O2S — CID 137300362

About N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide

N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide (PubChem CID 137300362) has the molecular formula C31H28N6O2S and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide.

Molecular Properties

• Compound Name: N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide
• PubChem CID: 137300362
• Molecular Formula: C31H28N6O2S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.20
• IUPAC Name: N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide
• SMILES: CCCC(C)C(=O)Nc1cccc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(C(C)=O)s6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C31H28N6O2S/c1-4-6-17(2)31(39)33-21-8-5-7-19(13-21)20-9-10-24-22(14-20)29(37-36-24)30-34-25-16-32-15-23(28(25)35-30)27-12-11-26(40-27)18(3)38/h5,7-17H,4,6H2,1-3H3,(H,33,39)(H,34,35)(H,36,37)
• InChIKey: LZGGRTUNOPMLRB-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide?

The IUPAC name of N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide (CID 137300362) is N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide.

What is the SMILES notation for N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide?

The canonical SMILES for N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide is CCCC(C)C(=O)Nc1cccc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(C(C)=O)s6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide?

The InChIKey is LZGGRTUNOPMLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2S/c1-4-6-17(2)31(39)33-21-8-5-7-19(13-21)20-9-10-24-22(14-20)29(37-36-24)30-34-25-16-32-15-23(28(25)35-30)27-12-11-26(40-27)18(3)38/h5,7-17H,4,6H2,1-3H3,(H,33,39)(H,34,35)(H,36,37).

What are the key properties of N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide?

N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide has a molecular weight of 548.67 g/mol, XLogP of 7.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-2-methylpentanamide is sourced from PubChem (CID 137300362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).