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

C18H21F2N5 — CID 118059804

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C18H21F2N5/c1-12-17(24(2)23-22-12)14-9-16-15(21-10-14)5-8-25(16)11-13-3-6-18(19,20)7-4-13/h5,8-10,13H,3-4,6-7,11H2,1-2H3
InChIKeySGLKDKZLUFLXGZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.97
Rot. Bonds3

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

1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118059804) has the molecular formula C18H21F2N5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID118059804
Molecular FormulaC18H21F2N5
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C18H21F2N5/c1-12-17(24(2)23-22-12)14-9-16-15(21-10-14)5-8-25(16)11-13-3-6-18(19,20)7-4-13/h5,8-10,13H,3-4,6-7,11H2,1-2H3
InChIKeySGLKDKZLUFLXGZ-UHFFFAOYSA-N
XLogP3.97
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.97
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)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118059804) is 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine is Cc1nnn(C)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is SGLKDKZLUFLXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5/c1-12-17(24(2)23-22-12)14-9-16-15(21-10-14)5-8-25(16)11-13-3-6-18(19,20)7-4-13/h5,8-10,13H,3-4,6-7,11H2,1-2H3.
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 345.40 g/mol, XLogP of 3.97, 3 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)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118059804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).