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

C31H25ClF2N4O4 — CID 146567310

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146567310) has the molecular formula C31H25ClF2N4O4 and a molecular weight of 591.01 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-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-methylmorpholin-4-yl]benzoyl]amino]propanoic acid
• PubChem CID: 146567310
• Molecular Formula: C31H25ClF2N4O4
• Molecular Weight: 591.01 g/mol
• Exact Mass: 590.15
• IUPAC Name: (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid
• SMILES: C[C@H]1CN(c2cc(F)c(C(=O)N[C@@H](Cc3ccc(-c4ccc(C#N)cc4Cl)c4ncccc34)C(=O)O)c(F)c2)CCO1
• InChI: InChI=1S/C31H25ClF2N4O4/c1-17-16-38(9-10-42-17)20-13-25(33)28(26(34)14-20)30(39)37-27(31(40)41)12-19-5-7-23(29-21(19)3-2-8-36-29)22-6-4-18(15-35)11-24(22)32/h2-8,11,13-14,17,27H,9-10,12,16H2,1H3,(H,37,39)(H,40,41)/t17-,27-/m0/s1
• InChIKey: VFDCAEFOOAWGIC-SOKVYYICSA-N
• XLogP: 5.36
• TPSA: 115.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.01
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methylmorpholin-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-methylmorpholin-4-yl]benzoyl]amino]propanoic acid (CID 146567310) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-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-methylmorpholin-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-methylmorpholin-4-yl]benzoyl]amino]propanoic acid is C[C@H]1CN(c2cc(F)c(C(=O)N[C@@H](Cc3ccc(-c4ccc(C#N)cc4Cl)c4ncccc34)C(=O)O)c(F)c2)CCO1.

What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid?

The InChIKey is VFDCAEFOOAWGIC-SOKVYYICSA-N. The full InChI is InChI=1S/C31H25ClF2N4O4/c1-17-16-38(9-10-42-17)20-13-25(33)28(26(34)14-20)30(39)37-27(31(40)41)12-19-5-7-23(29-21(19)3-2-8-36-29)22-6-4-18(15-35)11-24(22)32/h2-8,11,13-14,17,27H,9-10,12,16H2,1H3,(H,37,39)(H,40,41)/t17-,27-/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-methylmorpholin-4-yl]benzoyl]amino]propanoic acid?

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 591.01 g/mol, XLogP of 5.36, 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-methylmorpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146567310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).