2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile

C25H21F2N5O2 — CID 171743667

IUPAC2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cnc(N3CCC(N)C(F)C3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O
InChIInChI=1S/C25H21F2N5O2/c1-34-23-5-4-14(9-22(23)33)18-12-31-25(32-7-6-21(30)20(27)13-32)17(11-29)24(18)15-2-3-16(10-28)19(26)8-15/h2-5,8-9,12,20-21,33H,6-7,13,30H2,1H3
InChIKeyZPZNQWWYVXQRDN-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.89
Rot. Bonds4

About 2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile

2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile (PubChem CID 171743667) has the molecular formula C25H21F2N5O2 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile
PubChem CID171743667
Molecular FormulaC25H21F2N5O2
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC Name2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cnc(N3CCC(N)C(F)C3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O
InChIInChI=1S/C25H21F2N5O2/c1-34-23-5-4-14(9-22(23)33)18-12-31-25(32-7-6-21(30)20(27)13-32)17(11-29)24(18)15-2-3-16(10-28)19(26)8-15/h2-5,8-9,12,20-21,33H,6-7,13,30H2,1H3
InChIKeyZPZNQWWYVXQRDN-UHFFFAOYSA-N
XLogP3.89
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile (CID 171743667) is 2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile is COc1ccc(-c2cnc(N3CCC(N)C(F)C3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O.
What is the InChIKey of 2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is ZPZNQWWYVXQRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O2/c1-34-23-5-4-14(9-22(23)33)18-12-31-25(32-7-6-21(30)20(27)13-32)17(11-29)24(18)15-2-3-16(10-28)19(26)8-15/h2-5,8-9,12,20-21,33H,6-7,13,30H2,1H3.
What are the key properties of 2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile?
2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 461.47 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171743667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).