(2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid

C26H21FN4O2 — CID 155884467

IUPAC(2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid
SMILESCC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIInChI=1S/C26H21FN4O2/c1-3-21(26(32)33)30-25-19-11-12-29-14-22(19)31-24(20(25)13-28)17-9-7-16(8-10-17)18-6-4-5-15(2)23(18)27/h4-12,14,21H,3H2,1-2H3,(H,30,31)(H,32,33)/t21-/m1/s1
InChIKeyDVIVLYHDLNAXAT-OAQYLSRUSA-N
MW440.48 g/mol
LogP5.56
Rot. Bonds6

About (2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid

(2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid (PubChem CID 155884467) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is (2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid
PubChem CID155884467
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name(2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid
SMILESCC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIInChI=1S/C26H21FN4O2/c1-3-21(26(32)33)30-25-19-11-12-29-14-22(19)31-24(20(25)13-28)17-9-7-16(8-10-17)18-6-4-5-15(2)23(18)27/h4-12,14,21H,3H2,1-2H3,(H,30,31)(H,32,33)/t21-/m1/s1
InChIKeyDVIVLYHDLNAXAT-OAQYLSRUSA-N
XLogP5.56
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid (CID 155884467) is (2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid is CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O.
What is the InChIKey of (2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid?
The InChIKey is DVIVLYHDLNAXAT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-3-21(26(32)33)30-25-19-11-12-29-14-22(19)31-24(20(25)13-28)17-9-7-16(8-10-17)18-6-4-5-15(2)23(18)27/h4-12,14,21H,3H2,1-2H3,(H,30,31)(H,32,33)/t21-/m1/s1.
What are the key properties of (2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid?
(2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid has a molecular weight of 440.48 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-cyano-2-[4-(2-fluoro-3-methylphenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid is sourced from PubChem (CID 155884467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).