Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol

C₃₅H₃₇F₂N₉O — CID 137177851

About Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol

Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137177851) has the molecular formula C₃₅H₃₇F₂N₉O and a molecular weight of 637.74 g/mol. Its IUPAC name is cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137177851
• Molecular Formula: C₃₅H₃₇F₂N₉O
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.31
• IUPAC Name: cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
• SMILES: CN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(NC(O)C7CCCCC7)c6)cc45)nc23)c1
• InChI: InChI=1S/C35H37F2N9O/c1-46(2)11-10-39-24-13-21(12-23(36)15-24)31-33-29(8-9-40-31)42-34(43-33)32-27-16-26(28(37)17-30(27)44-45-32)22-14-25(19-38-18-22)41-35(47)20-6-4-3-5-7-20/h8-9,12-20,35,39,41,47H,3-7,10-11H2,1-2H3,(H,42,43)(H,44,45)
• InChIKey: IJWJTPBATYIJLJ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 130.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	5
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 Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (CID 137177851) is cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.

What is the SMILES notation for Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?

The canonical SMILES for Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is CN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(NC(O)C7CCCCC7)c6)cc45)nc23)c1.

What is the InChIKey of Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?

The InChIKey is IJWJTPBATYIJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N9O/c1-46(2)11-10-39-24-13-21(12-23(36)15-24)31-33-29(8-9-40-31)42-34(43-33)32-27-16-26(28(37)17-30(27)44-45-32)22-14-25(19-38-18-22)41-35(47)20-6-4-3-5-7-20/h8-9,12-20,35,39,41,47H,3-7,10-11H2,1-2H3,(H,42,43)(H,44,45).

What are the key properties of Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?

Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 637.74 g/mol, XLogP of 6.79, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-6-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137177851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137177851 — identifiers, structure, computed properties (public domain)

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