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

C25H26F3N5 — CID 118059981

IUPAC6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
SMILESCc1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)nnn4C)cnc23)cc1
InChIInChI=1S/C25H26F3N5/c1-16-4-6-18(7-5-16)20-14-33(15-24(26)8-10-25(27,28)11-9-24)21-12-19(13-29-22(20)21)23-17(2)30-31-32(23)3/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyAIDRXIKUVVZXJE-UHFFFAOYSA-N
MW453.51 g/mol
LogP6.03
Rot. Bonds4

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

6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine (PubChem CID 118059981) has the molecular formula C25H26F3N5 and a molecular weight of 453.51 g/mol. Its IUPAC name is 6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
PubChem CID118059981
Molecular FormulaC25H26F3N5
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
SMILESCc1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)nnn4C)cnc23)cc1
InChIInChI=1S/C25H26F3N5/c1-16-4-6-18(7-5-16)20-14-33(15-24(26)8-10-25(27,28)11-9-24)21-12-19(13-29-22(20)21)23-17(2)30-31-32(23)3/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyAIDRXIKUVVZXJE-UHFFFAOYSA-N
XLogP6.03
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.03
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 6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine (CID 118059981) is 6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine is Cc1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)nnn4C)cnc23)cc1.
What is the InChIKey of 6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The InChIKey is AIDRXIKUVVZXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5/c1-16-4-6-18(7-5-16)20-14-33(15-24(26)8-10-25(27,28)11-9-24)21-12-19(13-29-22(20)21)23-17(2)30-31-32(23)3/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of 6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine has a molecular weight of 453.51 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyltriazol-4-yl)-3-(4-methylphenyl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118059981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).