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

C31H22ClF5N4O4 — CID 146566650

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCO[C@H](C(F)(F)F)C4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C31H22ClF5N4O4/c32-22-10-16(14-38)3-5-20(22)21-6-4-17(19-2-1-7-39-28(19)21)11-25(30(43)44)40-29(42)27-23(33)12-18(13-24(27)34)41-8-9-45-26(15-41)31(35,36)37/h1-7,10,12-13,25-26H,8-9,11,15H2,(H,40,42)(H,43,44)/t25-,26-/m0/s1
InChIKeyOYIZHQPCCFSYOD-UIOOFZCWSA-N
MW644.98 g/mol
LogP5.90
Rot. Bonds7

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146566650) has the molecular formula C31H22ClF5N4O4 and a molecular weight of 644.98 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146566650
Molecular FormulaC31H22ClF5N4O4
Molecular Weight644.98 g/mol
Exact Mass644.12
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCO[C@H](C(F)(F)F)C4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C31H22ClF5N4O4/c32-22-10-16(14-38)3-5-20(22)21-6-4-17(19-2-1-7-39-28(19)21)11-25(30(43)44)40-29(42)27-23(33)12-18(13-24(27)34)41-8-9-45-26(15-41)31(35,36)37/h1-7,10,12-13,25-26H,8-9,11,15H2,(H,40,42)(H,43,44)/t25-,26-/m0/s1
InChIKeyOYIZHQPCCFSYOD-UIOOFZCWSA-N
XLogP5.90
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-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-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146566650) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-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-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCO[C@H](C(F)(F)F)C4)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-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is OYIZHQPCCFSYOD-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H22ClF5N4O4/c32-22-10-16(14-38)3-5-20(22)21-6-4-17(19-2-1-7-39-28(19)21)11-25(30(43)44)40-29(42)27-23(33)12-18(13-24(27)34)41-8-9-45-26(15-41)31(35,36)37/h1-7,10,12-13,25-26H,8-9,11,15H2,(H,40,42)(H,43,44)/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-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 644.98 g/mol, XLogP of 5.90, 7 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-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146566650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).