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

C18H19BrF3N5 — CID 90427133

IUPAC3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(Br)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C18H19BrF3N5/c1-11-16(26(2)25-24-11)12-7-14-15(23-8-12)13(19)9-27(14)10-17(20)3-5-18(21,22)6-4-17/h7-9H,3-6,10H2,1-2H3
InChIKeyAOSDKGWJRPTEOF-UHFFFAOYSA-N
MW442.28 g/mol
LogP4.82
Rot. Bonds3

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

3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine (PubChem CID 90427133) has the molecular formula C18H19BrF3N5 and a molecular weight of 442.28 g/mol. Its IUPAC name is 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
PubChem CID90427133
Molecular FormulaC18H19BrF3N5
Molecular Weight442.28 g/mol
Exact Mass441.08
IUPAC Name3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(Br)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C18H19BrF3N5/c1-11-16(26(2)25-24-11)12-7-14-15(23-8-12)13(19)9-27(14)10-17(20)3-5-18(21,22)6-4-17/h7-9H,3-6,10H2,1-2H3
InChIKeyAOSDKGWJRPTEOF-UHFFFAOYSA-N
XLogP4.82
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.28
LogP ≤ 54.82
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-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine (CID 90427133) is 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine is Cc1nnn(C)c1-c1cnc2c(Br)cn(CC3(F)CCC(F)(F)CC3)c2c1.
What is the InChIKey of 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The InChIKey is AOSDKGWJRPTEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N5/c1-11-16(26(2)25-24-11)12-7-14-15(23-8-12)13(19)9-27(14)10-17(20)3-5-18(21,22)6-4-17/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine has a molecular weight of 442.28 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 90427133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).