8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C24H22F2N4O — CID 70805522

IUPAC8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cc(-c2nnc3n2CCCC3c2ccc(F)c(F)c2)ccc1C1=CN=C(C)C1
InChIInChI=1S/C24H22F2N4O/c1-14-10-17(13-27-14)18-7-5-16(12-22(18)31-2)23-28-29-24-19(4-3-9-30(23)24)15-6-8-20(25)21(26)11-15/h5-8,11-13,19H,3-4,9-10H2,1-2H3
InChIKeyITSRLIQJYYAEEE-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.36
Rot. Bonds4

About 8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 70805522) has the molecular formula C24H22F2N4O and a molecular weight of 420.46 g/mol. Its IUPAC name is 8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID70805522
Molecular FormulaC24H22F2N4O
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cc(-c2nnc3n2CCCC3c2ccc(F)c(F)c2)ccc1C1=CN=C(C)C1
InChIInChI=1S/C24H22F2N4O/c1-14-10-17(13-27-14)18-7-5-16(12-22(18)31-2)23-28-29-24-19(4-3-9-30(23)24)15-6-8-20(25)21(26)11-15/h5-8,11-13,19H,3-4,9-10H2,1-2H3
InChIKeyITSRLIQJYYAEEE-UHFFFAOYSA-N
XLogP5.36
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 70805522) is 8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is COc1cc(-c2nnc3n2CCCC3c2ccc(F)c(F)c2)ccc1C1=CN=C(C)C1.
What is the InChIKey of 8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is ITSRLIQJYYAEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O/c1-14-10-17(13-27-14)18-7-5-16(12-22(18)31-2)23-28-29-24-19(4-3-9-30(23)24)15-6-8-20(25)21(26)11-15/h5-8,11-13,19H,3-4,9-10H2,1-2H3.
What are the key properties of 8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 420.46 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-difluorophenyl)-3-[3-methoxy-4-(2-methyl-3H-pyrrol-4-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 70805522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).