(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid

C27H18ClF2N3O4 — CID 146567165

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C27H18ClF2N3O4/c1-37-16-11-21(29)24(22(30)12-16)26(34)33-23(27(35)36)10-15-5-7-19(25-17(15)3-2-8-32-25)18-6-4-14(13-31)9-20(18)28/h2-9,11-12,23H,10H2,1H3,(H,33,34)(H,35,36)/t23-/m0/s1
InChIKeyKZNGGKIDZRJXDQ-QHCPKHFHSA-N
MW521.91 g/mol
LogP5.14
Rot. Bonds7

About (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid (PubChem CID 146567165) has the molecular formula C27H18ClF2N3O4 and a molecular weight of 521.91 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid
PubChem CID146567165
Molecular FormulaC27H18ClF2N3O4
Molecular Weight521.91 g/mol
Exact Mass521.10
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C27H18ClF2N3O4/c1-37-16-11-21(29)24(22(30)12-16)26(34)33-23(27(35)36)10-15-5-7-19(25-17(15)3-2-8-32-25)18-6-4-14(13-31)9-20(18)28/h2-9,11-12,23H,10H2,1H3,(H,33,34)(H,35,36)/t23-/m0/s1
InChIKeyKZNGGKIDZRJXDQ-QHCPKHFHSA-N
XLogP5.14
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.91
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid (CID 146567165) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid is COc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid?
The InChIKey is KZNGGKIDZRJXDQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H18ClF2N3O4/c1-37-16-11-21(29)24(22(30)12-16)26(34)33-23(27(35)36)10-15-5-7-19(25-17(15)3-2-8-32-25)18-6-4-14(13-31)9-20(18)28/h2-9,11-12,23H,10H2,1H3,(H,33,34)(H,35,36)/t23-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid has a molecular weight of 521.91 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 146567165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).