2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile

C27H22F2N6O — CID 171743938

IUPAC2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile
SMILESCc1nc(N2CCC(N)CC2)c(C#N)c(-c2ccc(C#N)c(F)c2)c1-c1cc2onc(C)c2cc1F
InChIInChI=1S/C27H22F2N6O/c1-14-19-10-23(29)20(11-24(19)36-34-14)25-15(2)33-27(35-7-5-18(32)6-8-35)21(13-31)26(25)16-3-4-17(12-30)22(28)9-16/h3-4,9-11,18H,5-8,32H2,1-2H3
InChIKeyAETPTACJTFCLIH-UHFFFAOYSA-N
MW484.51 g/mol
LogP5.12
Rot. Bonds3

About 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile

2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile (PubChem CID 171743938) has the molecular formula C27H22F2N6O and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile
PubChem CID171743938
Molecular FormulaC27H22F2N6O
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile
SMILESCc1nc(N2CCC(N)CC2)c(C#N)c(-c2ccc(C#N)c(F)c2)c1-c1cc2onc(C)c2cc1F
InChIInChI=1S/C27H22F2N6O/c1-14-19-10-23(29)20(11-24(19)36-34-14)25-15(2)33-27(35-7-5-18(32)6-8-35)21(13-31)26(25)16-3-4-17(12-30)22(28)9-16/h3-4,9-11,18H,5-8,32H2,1-2H3
InChIKeyAETPTACJTFCLIH-UHFFFAOYSA-N
XLogP5.12
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile 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 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile (CID 171743938) is 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile is Cc1nc(N2CCC(N)CC2)c(C#N)c(-c2ccc(C#N)c(F)c2)c1-c1cc2onc(C)c2cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile?
The InChIKey is AETPTACJTFCLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O/c1-14-19-10-23(29)20(11-24(19)36-34-14)25-15(2)33-27(35-7-5-18(32)6-8-35)21(13-31)26(25)16-3-4-17(12-30)22(28)9-16/h3-4,9-11,18H,5-8,32H2,1-2H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile?
2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile has a molecular weight of 484.51 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 171743938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).