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

C23H23F6N7 — CID 90426828

IUPAC6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C23H23F6N7/c1-14-20(34(2)33-32-14)15-7-18-19(30-8-15)17(16-9-31-36(10-16)13-23(27,28)29)11-35(18)12-21(24)3-5-22(25,26)6-4-21/h7-11H,3-6,12-13H2,1-2H3
InChIKeyLDHKGYOKLXQEBZ-UHFFFAOYSA-N
MW511.47 g/mol
LogP5.48
Rot. Bonds5

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

6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (PubChem CID 90426828) has the molecular formula C23H23F6N7 and a molecular weight of 511.47 g/mol. Its IUPAC name is 6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
PubChem CID90426828
Molecular FormulaC23H23F6N7
Molecular Weight511.47 g/mol
Exact Mass511.19
IUPAC Name6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C23H23F6N7/c1-14-20(34(2)33-32-14)15-7-18-19(30-8-15)17(16-9-31-36(10-16)13-23(27,28)29)11-35(18)12-21(24)3-5-22(25,26)6-4-21/h7-11H,3-6,12-13H2,1-2H3
InChIKeyLDHKGYOKLXQEBZ-UHFFFAOYSA-N
XLogP5.48
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (CID 90426828) is 6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is Cc1nnn(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3(F)CCC(F)(F)CC3)c2c1.
What is the InChIKey of 6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The InChIKey is LDHKGYOKLXQEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N7/c1-14-20(34(2)33-32-14)15-7-18-19(30-8-15)17(16-9-31-36(10-16)13-23(27,28)29)11-35(18)12-21(24)3-5-22(25,26)6-4-21/h7-11H,3-6,12-13H2,1-2H3.
What are the key properties of 6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 511.47 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 90426828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).