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

C29H26FN9O — CID 137250631

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

[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137250631) has the molecular formula C29H26FN9O and a molecular weight of 535.59 g/mol. Its IUPAC name is [[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.

Molecular Properties

• Compound Name: [[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
• PubChem CID: 137250631
• Molecular Formula: C29H26FN9O
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.22
• IUPAC Name: [[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
• SMILES: OC(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2F)c1)c1ccccc1
• InChI: InChI=1S/C29H26FN9O/c30-23-22-21(16-33-24(23)18-13-19(15-31-14-18)34-29(40)17-7-3-1-4-8-17)37-38-26(22)27-35-20-9-10-32-28(25(20)36-27)39-11-5-2-6-12-39/h1,3-4,7-10,13-16,29,34,40H,2,5-6,11-12H2,(H,35,36)(H,37,38)
• InChIKey: GQAKMLUVPHGADE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 131.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	5.19
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-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The IUPAC name of [[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137250631) is [[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.

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

The canonical SMILES for [[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is OC(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2F)c1)c1ccccc1.

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

The InChIKey is GQAKMLUVPHGADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9O/c30-23-22-21(16-33-24(23)18-13-19(15-31-14-18)34-29(40)17-7-3-1-4-8-17)37-38-26(22)27-35-20-9-10-32-28(25(20)36-27)39-11-5-2-6-12-39/h1,3-4,7-10,13-16,29,34,40H,2,5-6,11-12H2,(H,35,36)(H,37,38).

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

[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 535.59 g/mol, XLogP of 5.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137250631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).