[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol

C37H33FN8O2 — CID 137255127

About [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol

[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137255127) has the molecular formula C37H33FN8O2 and a molecular weight of 640.72 g/mol. Its IUPAC name is [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.

Molecular Properties

• Compound Name: [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
• PubChem CID: 137255127
• Molecular Formula: C37H33FN8O2
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.27
• IUPAC Name: [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
• SMILES: OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1)c1ccccc1
• InChI: InChI=1S/C37H33FN8O2/c38-27-16-25(18-29(20-27)48-15-14-46-12-4-5-13-46)33-35-32(10-11-40-33)42-36(43-35)34-30-19-24(8-9-31(30)44-45-34)26-17-28(22-39-21-26)41-37(47)23-6-2-1-3-7-23/h1-3,6-11,16-22,37,41,47H,4-5,12-15H2,(H,42,43)(H,44,45)
• InChIKey: SMMSHUPCTOUNKN-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 127.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The IUPAC name of [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137255127) is [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.

What is the SMILES notation for [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The canonical SMILES for [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1)c1ccccc1.

What is the InChIKey of [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The InChIKey is SMMSHUPCTOUNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN8O2/c38-27-16-25(18-29(20-27)48-15-14-46-12-4-5-13-46)33-35-32(10-11-40-33)42-36(43-35)34-30-19-24(8-9-31(30)44-45-34)26-17-28(22-39-21-26)41-37(47)23-6-2-1-3-7-23/h1-3,6-11,16-22,37,41,47H,4-5,12-15H2,(H,42,43)(H,44,45).

What are the key properties of [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?

[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 640.72 g/mol, XLogP of 6.95, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137255127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).