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

C26H21FN8OS — CID 137232614

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

cyclobutyl-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137232614) has the molecular formula C26H21FN8OS and a molecular weight of 512.57 g/mol. Its IUPAC name is cyclobutyl-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: cyclobutyl-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137232614
• Molecular Formula: C26H21FN8OS
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.15
• IUPAC Name: cyclobutyl-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol
• SMILES: OC(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)nccc5[nH]4)n[nH]c3cn2)c1)C1CCC1
• InChI: InChI=1S/C26H21FN8OS/c27-21-5-4-20(37-21)24-23-17(6-7-29-24)32-25(33-23)22-16-9-18(30-12-19(16)34-35-22)14-8-15(11-28-10-14)31-26(36)13-2-1-3-13/h4-13,26,31,36H,1-3H2,(H,32,33)(H,34,35)
• InChIKey: XGLGIZMNZPGJNQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	5.36
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 cyclobutyl-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of cyclobutyl-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137232614) is cyclobutyl-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol.

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

The canonical SMILES for cyclobutyl-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)nccc5[nH]4)n[nH]c3cn2)c1)C1CCC1.

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

The InChIKey is XGLGIZMNZPGJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN8OS/c27-21-5-4-20(37-21)24-23-17(6-7-29-24)32-25(33-23)22-16-9-18(30-12-19(16)34-35-22)14-8-15(11-28-10-14)31-26(36)13-2-1-3-13/h4-13,26,31,36H,1-3H2,(H,32,33)(H,34,35).

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

cyclobutyl-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 512.57 g/mol, XLogP of 5.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137232614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).