1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine

C22H23F4N7 — CID 118059424

About 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine

1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118059424) has the molecular formula C22H23F4N7 and a molecular weight of 461.47 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
• PubChem CID: 118059424
• Molecular Formula: C22H23F4N7
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.20
• IUPAC Name: 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
• SMILES: Cc1nnn(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C22H23F4N7/c1-13-20(31(2)30-29-13)15-7-18-19(27-8-15)17(16-9-28-33(11-16)21(23)24)12-32(18)10-14-3-5-22(25,26)6-4-14/h7-9,11-12,14,21H,3-6,10H2,1-2H3
• InChIKey: CGSPCAUNULLQRE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 66.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine?

The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118059424) is 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine.

What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine?

The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine is Cc1nnn(C)c1-c1cnc2c(-c3cnn(C(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine?

The InChIKey is CGSPCAUNULLQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N7/c1-13-20(31(2)30-29-13)15-7-18-19(27-8-15)17(16-9-28-33(11-16)21(23)24)12-32(18)10-14-3-5-22(25,26)6-4-14/h7-9,11-12,14,21H,3-6,10H2,1-2H3.

What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine?

1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 461.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118059424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).