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

C28H33F2N5 — CID 90448919

IUPAC3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(-c3ccc(C(C)(C)C)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C28H33F2N5/c1-18-26(34(5)33-32-18)21-14-24-25(31-15-21)23(20-6-8-22(9-7-20)27(2,3)4)17-35(24)16-19-10-12-28(29,30)13-11-19/h6-9,14-15,17,19H,10-13,16H2,1-5H3
InChIKeyNYQRDNDWUPBQAM-UHFFFAOYSA-N
MW477.60 g/mol
LogP6.93
Rot. Bonds4

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

3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 90448919) has the molecular formula C28H33F2N5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID90448919
Molecular FormulaC28H33F2N5
Molecular Weight477.60 g/mol
Exact Mass477.27
IUPAC Name3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(-c3ccc(C(C)(C)C)cc3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C28H33F2N5/c1-18-26(34(5)33-32-18)21-14-24-25(31-15-21)23(20-6-8-22(9-7-20)27(2,3)4)17-35(24)16-19-10-12-28(29,30)13-11-19/h6-9,14-15,17,19H,10-13,16H2,1-5H3
InChIKeyNYQRDNDWUPBQAM-UHFFFAOYSA-N
XLogP6.93
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 56.93
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 3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine (CID 90448919) is 3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine is Cc1nnn(C)c1-c1cnc2c(-c3ccc(C(C)(C)C)cc3)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is NYQRDNDWUPBQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5/c1-18-26(34(5)33-32-18)21-14-24-25(31-15-21)23(20-6-8-22(9-7-20)27(2,3)4)17-35(24)16-19-10-12-28(29,30)13-11-19/h6-9,14-15,17,19H,10-13,16H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine?
3-(4-tert-butylphenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 477.60 g/mol, XLogP of 6.93, 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)-1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 90448919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).