N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

C32H31FN8O2 — CID 136619716

About N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 136619716) has the molecular formula C32H31FN8O2 and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 136619716
• Molecular Formula: C32H31FN8O2
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.26
• IUPAC Name: N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNC(C)O)c6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H31FN8O2/c1-17(2)6-29(43)37-24-10-22(13-34-14-24)20-4-5-27-25(11-20)31(41-40-27)32-38-28-16-35-15-26(30(28)39-32)21-7-19(8-23(33)9-21)12-36-18(3)42/h4-5,7-11,13-18,36,42H,6,12H2,1-3H3,(H,37,43)(H,38,39)(H,40,41)
• InChIKey: VSLOGZXRFFVONE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 144.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 136619716) is N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNC(C)O)c6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is VSLOGZXRFFVONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O2/c1-17(2)6-29(43)37-24-10-22(13-34-14-24)20-4-5-27-25(11-20)31(41-40-27)32-38-28-16-35-15-26(30(28)39-32)21-7-19(8-23(33)9-21)12-36-18(3)42/h4-5,7-11,13-18,36,42H,6,12H2,1-3H3,(H,37,43)(H,38,39)(H,40,41).

What are the key properties of N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 578.65 g/mol, XLogP of 5.78, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[7-[3-fluoro-5-[(1-hydroxyethylamino)methyl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 136619716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).