[[5-[4-fluoro-3-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol

C29H20FN9O — CID 137232582

About [[5-[4-fluoro-3-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol

[[5-[4-fluoro-3-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137232582) has the molecular formula C29H20FN9O and a molecular weight of 529.54 g/mol. Its IUPAC name is [[5-[4-fluoro-3-(7-pyridin-4-yl-3H-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-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
• PubChem CID: 137232582
• Molecular Formula: C29H20FN9O
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.18
• IUPAC Name: [[5-[4-fluoro-3-(7-pyridin-4-yl-3H-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(-c6ccncc6)cncc5[nH]4)c3c2F)c1)c1ccccc1
• InChI: InChI=1S/C29H20FN9O/c30-24-23-21(15-34-25(24)18-10-19(12-32-11-18)35-29(40)17-4-2-1-3-5-17)38-39-27(23)28-36-22-14-33-13-20(26(22)37-28)16-6-8-31-9-7-16/h1-15,29,35,40H,(H,36,37)(H,38,39)
• InChIKey: PIKJQSRHBQJCAR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 141.18 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	529.54
LogP ≤ 5	5.26
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-(7-pyridin-4-yl-3H-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-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137232582) is [[5-[4-fluoro-3-(7-pyridin-4-yl-3H-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-(7-pyridin-4-yl-3H-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-(7-pyridin-4-yl-3H-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(-c6ccncc6)cncc5[nH]4)c3c2F)c1)c1ccccc1.

What is the InChIKey of [[5-[4-fluoro-3-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

The InChIKey is PIKJQSRHBQJCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN9O/c30-24-23-21(15-34-25(24)18-10-19(12-32-11-18)35-29(40)17-4-2-1-3-5-17)38-39-27(23)28-36-22-14-33-13-20(26(22)37-28)16-6-8-31-9-7-16/h1-15,29,35,40H,(H,36,37)(H,38,39).

What are the key properties of [[5-[4-fluoro-3-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?

[[5-[4-fluoro-3-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 529.54 g/mol, XLogP of 5.26, 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-(7-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137232582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).