(2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

C26H15ClF3N3O3 — CID 146566629

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESN#Cc1ccc(-c2c(F)cc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C26H15ClF3N3O3/c27-17-9-13(12-31)6-7-16(17)22-20(30)10-14(15-3-2-8-32-24(15)22)11-21(26(35)36)33-25(34)23-18(28)4-1-5-19(23)29/h1-10,21H,11H2,(H,33,34)(H,35,36)/t21-/m0/s1
InChIKeyNLRZRLQDOLITJV-NRFANRHFSA-N
MW509.87 g/mol
LogP5.27
Rot. Bonds6

About (2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

(2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146566629) has the molecular formula C26H15ClF3N3O3 and a molecular weight of 509.87 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID146566629
Molecular FormulaC26H15ClF3N3O3
Molecular Weight509.87 g/mol
Exact Mass509.08
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESN#Cc1ccc(-c2c(F)cc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C26H15ClF3N3O3/c27-17-9-13(12-31)6-7-16(17)22-20(30)10-14(15-3-2-8-32-24(15)22)11-21(26(35)36)33-25(34)23-18(28)4-1-5-19(23)29/h1-10,21H,11H2,(H,33,34)(H,35,36)/t21-/m0/s1
InChIKeyNLRZRLQDOLITJV-NRFANRHFSA-N
XLogP5.27
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.87
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146566629) is (2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is N#Cc1ccc(-c2c(F)cc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is NLRZRLQDOLITJV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H15ClF3N3O3/c27-17-9-13(12-31)6-7-16(17)22-20(30)10-14(15-3-2-8-32-24(15)22)11-21(26(35)36)33-25(34)23-18(28)4-1-5-19(23)29/h1-10,21H,11H2,(H,33,34)(H,35,36)/t21-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 509.87 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2-chloro-4-cyanophenyl)-7-fluoroquinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146566629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).