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

C28H20ClF2N3O5S — CID 146566821

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(methylsulfonylmethyl)benzoyl]amino]propanoic acid
SMILESCS(=O)(=O)Cc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C28H20ClF2N3O5S/c1-40(38,39)14-16-10-22(30)25(23(31)11-16)27(35)34-24(28(36)37)12-17-5-7-20(26-18(17)3-2-8-33-26)19-6-4-15(13-32)9-21(19)29/h2-11,24H,12,14H2,1H3,(H,34,35)(H,36,37)/t24-/m0/s1
InChIKeyDDROHHGTCDROKD-DEOSSOPVSA-N
MW584.00 g/mol
LogP4.68
Rot. Bonds8

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(methylsulfonylmethyl)benzoyl]amino]propanoic acid (PubChem CID 146566821) has the molecular formula C28H20ClF2N3O5S and a molecular weight of 584.00 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(methylsulfonylmethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(methylsulfonylmethyl)benzoyl]amino]propanoic acid
PubChem CID146566821
Molecular FormulaC28H20ClF2N3O5S
Molecular Weight584.00 g/mol
Exact Mass583.08
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(methylsulfonylmethyl)benzoyl]amino]propanoic acid
SMILESCS(=O)(=O)Cc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C28H20ClF2N3O5S/c1-40(38,39)14-16-10-22(30)25(23(31)11-16)27(35)34-24(28(36)37)12-17-5-7-20(26-18(17)3-2-8-33-26)19-6-4-15(13-32)9-21(19)29/h2-11,24H,12,14H2,1H3,(H,34,35)(H,36,37)/t24-/m0/s1
InChIKeyDDROHHGTCDROKD-DEOSSOPVSA-N
XLogP4.68
TPSA137.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.00
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(methylsulfonylmethyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(methylsulfonylmethyl)benzoyl]amino]propanoic acid (CID 146566821) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(methylsulfonylmethyl)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-(methylsulfonylmethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(methylsulfonylmethyl)benzoyl]amino]propanoic acid is CS(=O)(=O)Cc1cc(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-(methylsulfonylmethyl)benzoyl]amino]propanoic acid?
The InChIKey is DDROHHGTCDROKD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H20ClF2N3O5S/c1-40(38,39)14-16-10-22(30)25(23(31)11-16)27(35)34-24(28(36)37)12-17-5-7-20(26-18(17)3-2-8-33-26)19-6-4-15(13-32)9-21(19)29/h2-11,24H,12,14H2,1H3,(H,34,35)(H,36,37)/t24-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(methylsulfonylmethyl)benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(methylsulfonylmethyl)benzoyl]amino]propanoic acid has a molecular weight of 584.00 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(methylsulfonylmethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 146566821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).