N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

C41H35F3N8O — CID 76534137

About N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 76534137) has the molecular formula C41H35F3N8O and a molecular weight of 712.78 g/mol. Its IUPAC name is N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
• PubChem CID: 76534137
• Molecular Formula: C41H35F3N8O
• Molecular Weight: 712.78 g/mol
• Exact Mass: 712.29
• IUPAC Name: N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
• SMILES: Cn1cnc(C(=O)NC2CCCC(Nc3nc(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ncc(F)cc45)c(F)cc3F)C2)c1
• InChI: InChI=1S/C41H35F3N8O/c1-51-24-35(46-25-51)40(53)48-31-19-11-18-30(21-31)47-38-34(44)22-33(43)37(49-38)36-32-20-29(42)23-45-39(32)52(50-36)41(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28/h2-10,12-17,20,22-25,30-31H,11,18-19,21H2,1H3,(H,47,49)(H,48,53)
• InChIKey: PPRPTOZRULGRET-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.78
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The IUPAC name of N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 76534137) is N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The canonical SMILES for N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NC2CCCC(Nc3nc(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ncc(F)cc45)c(F)cc3F)C2)c1.

What is the InChIKey of N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The InChIKey is PPRPTOZRULGRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F3N8O/c1-51-24-35(46-25-51)40(53)48-31-19-11-18-30(21-31)47-38-34(44)22-33(43)37(49-38)36-32-20-29(42)23-45-39(32)52(50-36)41(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28/h2-10,12-17,20,22-25,30-31H,11,18-19,21H2,1H3,(H,47,49)(H,48,53).

What are the key properties of N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 712.78 g/mol, XLogP of 7.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 76534137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).