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

C26H20F2N6O — CID 171743848

IUPAC2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile
SMILESCc1noc2cc(-c3cnc(N4CCC(N)CC4)c(C#N)c3-c3ccc(C#N)c(F)c3)c(F)cc12
InChIInChI=1S/C26H20F2N6O/c1-14-18-9-23(28)19(10-24(18)35-33-14)21-13-32-26(34-6-4-17(31)5-7-34)20(12-30)25(21)15-2-3-16(11-29)22(27)8-15/h2-3,8-10,13,17H,4-7,31H2,1H3
InChIKeyREWYNMAXKJDRJM-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.81
Rot. Bonds3

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

2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile (PubChem CID 171743848) has the molecular formula C26H20F2N6O and a molecular weight of 470.48 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)pyridine-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)pyridine-3-carbonitrile
PubChem CID171743848
Molecular FormulaC26H20F2N6O
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile
SMILESCc1noc2cc(-c3cnc(N4CCC(N)CC4)c(C#N)c3-c3ccc(C#N)c(F)c3)c(F)cc12
InChIInChI=1S/C26H20F2N6O/c1-14-18-9-23(28)19(10-24(18)35-33-14)21-13-32-26(34-6-4-17(31)5-7-34)20(12-30)25(21)15-2-3-16(11-29)22(27)8-15/h2-3,8-10,13,17H,4-7,31H2,1H3
InChIKeyREWYNMAXKJDRJM-UHFFFAOYSA-N
XLogP4.81
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)pyridine-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)pyridine-3-carbonitrile (CID 171743848) is 2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-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)pyridine-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)pyridine-3-carbonitrile is Cc1noc2cc(-c3cnc(N4CCC(N)CC4)c(C#N)c3-c3ccc(C#N)c(F)c3)c(F)cc12.
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)pyridine-3-carbonitrile?
The InChIKey is REWYNMAXKJDRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O/c1-14-18-9-23(28)19(10-24(18)35-33-14)21-13-32-26(34-6-4-17(31)5-7-34)20(12-30)25(21)15-2-3-16(11-29)22(27)8-15/h2-3,8-10,13,17H,4-7,31H2,1H3.
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)pyridine-3-carbonitrile?
2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile has a molecular weight of 470.48 g/mol, XLogP of 4.81, 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)pyridine-3-carbonitrile is sourced from PubChem (CID 171743848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).