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

C28H32F3N5 — CID 90448923

IUPAC3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(-c3ccc(C(C)(C)C)cc3)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C28H32F3N5/c1-18-25(35(5)34-33-18)20-14-23-24(32-15-20)22(19-6-8-21(9-7-19)26(2,3)4)16-36(23)17-27(29)10-12-28(30,31)13-11-27/h6-9,14-16H,10-13,17H2,1-5H3
InChIKeyPFGLGCCUSCNVKX-UHFFFAOYSA-N
MW495.59 g/mol
LogP7.02
Rot. Bonds4

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

3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine (PubChem CID 90448923) has the molecular formula C28H32F3N5 and a molecular weight of 495.59 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
PubChem CID90448923
Molecular FormulaC28H32F3N5
Molecular Weight495.59 g/mol
Exact Mass495.26
IUPAC Name3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(-c3ccc(C(C)(C)C)cc3)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C28H32F3N5/c1-18-25(35(5)34-33-18)20-14-23-24(32-15-20)22(19-6-8-21(9-7-19)26(2,3)4)16-36(23)17-27(29)10-12-28(30,31)13-11-27/h6-9,14-16H,10-13,17H2,1-5H3
InChIKeyPFGLGCCUSCNVKX-UHFFFAOYSA-N
XLogP7.02
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-ethyl-3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridine
CID 11012564
3-(4-Fluorophenyl)-1-methyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 11822822
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 73504556
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-(pyrazin-2-ylmethyl)indazole
CID 73504557
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
3-(4-Fluorophenyl)-1-pyrrolidinoethyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 23647186
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
7-Fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 134611927
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine (CID 90448923) is 3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine is Cc1nnn(C)c1-c1cnc2c(-c3ccc(C(C)(C)C)cc3)cn(CC3(F)CCC(F)(F)CC3)c2c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The InChIKey is PFGLGCCUSCNVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5/c1-18-25(35(5)34-33-18)20-14-23-24(32-15-20)22(19-6-8-21(9-7-19)26(2,3)4)16-36(23)17-27(29)10-12-28(30,31)13-11-27/h6-9,14-16H,10-13,17H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine has a molecular weight of 495.59 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 90448923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).