N-[5-[3-[7-[3-fluoro-5-[2-(methylamino)ethylamino]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

C34H28FN9O — CID 137148333

About N-[5-[3-[7-[3-fluoro-5-[2-(methylamino)ethylamino]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[7-[3-fluoro-5-[2-(methylamino)ethylamino]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 137148333) has the molecular formula C34H28FN9O and a molecular weight of 597.66 g/mol. Its IUPAC name is N-[5-[3-[7-[3-fluoro-5-[2-(methylamino)ethylamino]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-[7-[3-fluoro-5-[2-(methylamino)ethylamino]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 137148333
• Molecular Formula: C34H28FN9O
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.24
• IUPAC Name: N-[5-[3-[7-[3-fluoro-5-[2-(methylamino)ethylamino]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
• SMILES: CNCCNc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)nc23)c1
• InChI: InChI=1S/C34H28FN9O/c1-36-9-10-39-25-12-22(11-24(35)15-25)28-18-38-19-30-31(28)42-33(41-30)32-27-14-21(7-8-29(27)43-44-32)23-13-26(17-37-16-23)40-34(45)20-5-3-2-4-6-20/h2-8,11-19,36,39H,9-10H2,1H3,(H,40,45)(H,41,42)(H,43,44)
• InChIKey: VHSKKKHMWOSFRA-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 136.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[7-[3-fluoro-5-[2-(methylamino)ethylamino]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (CID 137148333) is N-[5-[3-[7-[3-fluoro-5-[2-(methylamino)ethylamino]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[3-[7-[3-fluoro-5-[2-(methylamino)ethylamino]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is CNCCNc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)nc23)c1.

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

The InChIKey is VHSKKKHMWOSFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN9O/c1-36-9-10-39-25-12-22(11-24(35)15-25)28-18-38-19-30-31(28)42-33(41-30)32-27-14-21(7-8-29(27)43-44-32)23-13-26(17-37-16-23)40-34(45)20-5-3-2-4-6-20/h2-8,11-19,36,39H,9-10H2,1H3,(H,40,45)(H,41,42)(H,43,44).

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

N-[5-[3-[7-[3-fluoro-5-[2-(methylamino)ethylamino]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 597.66 g/mol, XLogP of 6.25, 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-[2-(methylamino)ethylamino]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137148333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).