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

C₃₀H₃₃FN₈O — CID 137177826

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

Cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137177826) has the molecular formula C₃₀H₃₃FN₈O and a molecular weight of 540.65 g/mol. Its IUPAC name is cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: Cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137177826
• Molecular Formula: C₃₀H₃₃FN₈O
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.28
• IUPAC Name: cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
• SMILES: OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2F)c1)C1CCCCC1
• InChI: InChI=1S/C30H33FN8O/c31-25-21(19-15-20(17-32-16-19)34-30(40)18-7-3-1-4-8-18)9-10-22-24(25)27(38-37-22)28-35-23-11-12-33-29(26(23)36-28)39-13-5-2-6-14-39/h9-12,15-18,30,34,40H,1-8,13-14H2,(H,35,36)(H,37,38)
• InChIKey: WZTAIZYZKMULCS-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 118.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
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 Cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of Cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (CID 137177826) is cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.

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

The canonical SMILES for Cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2F)c1)C1CCCCC1.

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

The InChIKey is WZTAIZYZKMULCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O/c31-25-21(19-15-20(17-32-16-19)34-30(40)18-7-3-1-4-8-18)9-10-22-24(25)27(38-37-22)28-35-23-11-12-33-29(26(23)36-28)39-13-5-2-6-14-39/h9-12,15-18,30,34,40H,1-8,13-14H2,(H,35,36)(H,37,38).

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

Cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 540.65 g/mol, XLogP of 6.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137177826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137177826 — identifiers, structure, computed properties (public domain)

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