(2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid

C25H19FN4O3 — CID 70328146

IUPAC(2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid
SMILESCOc1ccncc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIInChI=1S/C25H19FN4O3/c1-14(25(31)32)29-24-18-11-17(26)7-8-21(18)30-23(19(24)12-27)16-5-3-15(4-6-16)20-13-28-10-9-22(20)33-2/h3-11,13-14H,1-2H3,(H,29,30)(H,31,32)/t14-/m1/s1
InChIKeyMAZMBYIVBLRBRI-CQSZACIVSA-N
MW442.45 g/mol
LogP4.87
Rot. Bonds6

About (2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid

(2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid (PubChem CID 70328146) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is (2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid
PubChem CID70328146
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC Name(2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid
SMILESCOc1ccncc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIInChI=1S/C25H19FN4O3/c1-14(25(31)32)29-24-18-11-17(26)7-8-21(18)30-23(19(24)12-27)16-5-3-15(4-6-16)20-13-28-10-9-22(20)33-2/h3-11,13-14H,1-2H3,(H,29,30)(H,31,32)/t14-/m1/s1
InChIKeyMAZMBYIVBLRBRI-CQSZACIVSA-N
XLogP4.87
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid (CID 70328146) is (2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid is COc1ccncc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1.
What is the InChIKey of (2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid?
The InChIKey is MAZMBYIVBLRBRI-CQSZACIVSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-14(25(31)32)29-24-18-11-17(26)7-8-21(18)30-23(19(24)12-27)16-5-3-15(4-6-16)20-13-28-10-9-22(20)33-2/h3-11,13-14H,1-2H3,(H,29,30)(H,31,32)/t14-/m1/s1.
What are the key properties of (2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid?
(2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid has a molecular weight of 442.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-cyano-6-fluoro-2-[4-(4-methoxy-3-pyridinyl)phenyl]quinolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 70328146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).