cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

C27H22F2N8OS — CID 137313873

About cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137313873) has the molecular formula C27H22F2N8OS and a molecular weight of 544.59 g/mol. Its IUPAC name is cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137313873
• Molecular Formula: C27H22F2N8OS
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.16
• IUPAC Name: cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• SMILES: OC(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)s6)nccc5[nH]4)c3c2F)c1)C1CCCC1
• InChI: InChI=1S/C27H22F2N8OS/c28-19-6-5-18(39-19)23-22-17(7-8-31-23)34-26(35-22)24-20-21(29)16(12-32-25(20)37-36-24)14-9-15(11-30-10-14)33-27(38)13-3-1-2-4-13/h5-13,27,33,38H,1-4H2,(H,34,35)(H,32,36,37)
• InChIKey: XJFALPBZCKABPT-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	5.89
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 cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137313873) is cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

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

The canonical SMILES for cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)s6)nccc5[nH]4)c3c2F)c1)C1CCCC1.

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

The InChIKey is XJFALPBZCKABPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8OS/c28-19-6-5-18(39-19)23-22-17(7-8-31-23)34-26(35-22)24-20-21(29)16(12-32-25(20)37-36-24)14-9-15(11-30-10-14)33-27(38)13-3-1-2-4-13/h5-13,27,33,38H,1-4H2,(H,34,35)(H,32,36,37).

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

cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 544.59 g/mol, XLogP of 5.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl-[[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137313873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).