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

C31H23ClF5N5O3 — CID 146566845

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCNC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C31H23ClF5N5O3/c32-22-10-16(14-38)3-5-20(22)21-6-4-17(19-2-1-7-40-28(19)21)11-25(30(44)45)41-29(43)27-23(33)12-18(13-24(27)34)42-9-8-39-15-26(42)31(35,36)37/h1-7,10,12-13,25-26,39H,8-9,11,15H2,(H,41,43)(H,44,45)/t25-,26+/m0/s1
InChIKeyPEJDIRUEEHKZGA-IZZNHLLZSA-N
MW644.00 g/mol
LogP5.47
Rot. Bonds7

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 146566845) has the molecular formula C31H23ClF5N5O3 and a molecular weight of 644.00 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid
PubChem CID146566845
Molecular FormulaC31H23ClF5N5O3
Molecular Weight644.00 g/mol
Exact Mass643.14
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCNC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C31H23ClF5N5O3/c32-22-10-16(14-38)3-5-20(22)21-6-4-17(19-2-1-7-40-28(19)21)11-25(30(44)45)41-29(43)27-23(33)12-18(13-24(27)34)42-9-8-39-15-26(42)31(35,36)37/h1-7,10,12-13,25-26,39H,8-9,11,15H2,(H,41,43)(H,44,45)/t25-,26+/m0/s1
InChIKeyPEJDIRUEEHKZGA-IZZNHLLZSA-N
XLogP5.47
TPSA118.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.00
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid with MolForge

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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-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid (CID 146566845) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]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-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCNC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is PEJDIRUEEHKZGA-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H23ClF5N5O3/c32-22-10-16(14-38)3-5-20(22)21-6-4-17(19-2-1-7-40-28(19)21)11-25(30(44)45)41-29(43)27-23(33)12-18(13-24(27)34)42-9-8-39-15-26(42)31(35,36)37/h1-7,10,12-13,25-26,39H,8-9,11,15H2,(H,41,43)(H,44,45)/t25-,26+/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 644.00 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 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-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146566845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).