(2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid

C27H22FN3O3 — CID 11698194

IUPAC(2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIInChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1
InChIKeySXFYSRMCZRZBKE-MRXNPFEDSA-N
MW455.49 g/mol
LogP5.86
Rot. Bonds7

About (2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid

(2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid (PubChem CID 11698194) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is (2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid
PubChem CID11698194
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name(2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1
InChIInChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1
InChIKeySXFYSRMCZRZBKE-MRXNPFEDSA-N
XLogP5.86
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.86
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-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid (CID 11698194) is (2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1.
What is the InChIKey of (2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
The InChIKey is SXFYSRMCZRZBKE-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1.
What are the key properties of (2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
(2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid has a molecular weight of 455.49 g/mol, XLogP of 5.86, 7 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-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 11698194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).