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

C25H27F2N5 — CID 118059415

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine
SMILESCc1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)nnn4C)cnc23)cc1
InChIInChI=1S/C25H27F2N5/c1-16-4-6-19(7-5-16)21-15-32(14-18-8-10-25(26,27)11-9-18)22-12-20(13-28-23(21)22)24-17(2)29-30-31(24)3/h4-7,12-13,15,18H,8-11,14H2,1-3H3
InChIKeyPNQIFGHONMXVQX-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.94
Rot. Bonds4

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

1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine (PubChem CID 118059415) has the molecular formula C25H27F2N5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine
PubChem CID118059415
Molecular FormulaC25H27F2N5
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine
SMILESCc1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)nnn4C)cnc23)cc1
InChIInChI=1S/C25H27F2N5/c1-16-4-6-19(7-5-16)21-15-32(14-18-8-10-25(26,27)11-9-18)22-12-20(13-28-23(21)22)24-17(2)29-30-31(24)3/h4-7,12-13,15,18H,8-11,14H2,1-3H3
InChIKeyPNQIFGHONMXVQX-UHFFFAOYSA-N
XLogP5.94
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine (CID 118059415) is 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine is Cc1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)nnn4C)cnc23)cc1.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine?
The InChIKey is PNQIFGHONMXVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5/c1-16-4-6-19(7-5-16)21-15-32(14-18-8-10-25(26,27)11-9-18)22-12-20(13-28-23(21)22)24-17(2)29-30-31(24)3/h4-7,12-13,15,18H,8-11,14H2,1-3H3.
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine?
1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine has a molecular weight of 435.52 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118059415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).