(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid

C28H20ClF2N3O4 — CID 146567297

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid
SMILESCC(O)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C28H20ClF2N3O4/c1-14(35)17-10-22(30)25(23(31)11-17)27(36)34-24(28(37)38)12-16-5-7-20(26-18(16)3-2-8-33-26)19-6-4-15(13-32)9-21(19)29/h2-11,14,24,35H,12H2,1H3,(H,34,36)(H,37,38)/t14?,24-/m0/s1
InChIKeyCZNIOKRNGRMZFM-UUTCKOJZSA-N
MW535.93 g/mol
LogP5.18
Rot. Bonds7

About (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid (PubChem CID 146567297) has the molecular formula C28H20ClF2N3O4 and a molecular weight of 535.93 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid
PubChem CID146567297
Molecular FormulaC28H20ClF2N3O4
Molecular Weight535.93 g/mol
Exact Mass535.11
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid
SMILESCC(O)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C28H20ClF2N3O4/c1-14(35)17-10-22(30)25(23(31)11-17)27(36)34-24(28(37)38)12-16-5-7-20(26-18(16)3-2-8-33-26)19-6-4-15(13-32)9-21(19)29/h2-11,14,24,35H,12H2,1H3,(H,34,36)(H,37,38)/t14?,24-/m0/s1
InChIKeyCZNIOKRNGRMZFM-UUTCKOJZSA-N
XLogP5.18
TPSA123.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.93
LogP ≤ 55.18
H-Bond Donors ≤ 53
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-(1-hydroxyethyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid (CID 146567297) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid is CC(O)c1cc(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-(1-hydroxyethyl)benzoyl]amino]propanoic acid?
The InChIKey is CZNIOKRNGRMZFM-UUTCKOJZSA-N. The full InChI is InChI=1S/C28H20ClF2N3O4/c1-14(35)17-10-22(30)25(23(31)11-17)27(36)34-24(28(37)38)12-16-5-7-20(26-18(16)3-2-8-33-26)19-6-4-15(13-32)9-21(19)29/h2-11,14,24,35H,12H2,1H3,(H,34,36)(H,37,38)/t14?,24-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1-hydroxyethyl)benzoyl]amino]propanoic acid has a molecular weight of 535.93 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 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-(1-hydroxyethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 146567297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).