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

C30H23ClF2N4O4 — CID 146567216

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOCC4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C30H23ClF2N4O4/c31-23-12-17(16-34)3-5-21(23)22-6-4-18(20-2-1-7-35-28(20)22)13-26(30(39)40)36-29(38)27-24(32)14-19(15-25(27)33)37-8-10-41-11-9-37/h1-7,12,14-15,26H,8-11,13H2,(H,36,38)(H,39,40)/t26-/m0/s1
InChIKeyUDQWKPVEIRNZGC-SANMLTNESA-N
MW576.99 g/mol
LogP4.97
Rot. Bonds7

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]propanoic acid (PubChem CID 146567216) has the molecular formula C30H23ClF2N4O4 and a molecular weight of 576.99 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]propanoic acid
PubChem CID146567216
Molecular FormulaC30H23ClF2N4O4
Molecular Weight576.99 g/mol
Exact Mass576.14
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOCC4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C30H23ClF2N4O4/c31-23-12-17(16-34)3-5-21(23)22-6-4-18(20-2-1-7-35-28(20)22)13-26(30(39)40)36-29(38)27-24(32)14-19(15-25(27)33)37-8-10-41-11-9-37/h1-7,12,14-15,26H,8-11,13H2,(H,36,38)(H,39,40)/t26-/m0/s1
InChIKeyUDQWKPVEIRNZGC-SANMLTNESA-N
XLogP4.97
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.99
LogP ≤ 54.97
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-morpholin-4-ylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]propanoic acid (CID 146567216) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOCC4)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-morpholin-4-ylbenzoyl)amino]propanoic acid?
The InChIKey is UDQWKPVEIRNZGC-SANMLTNESA-N. The full InChI is InChI=1S/C30H23ClF2N4O4/c31-23-12-17(16-34)3-5-21(23)22-6-4-18(20-2-1-7-35-28(20)22)13-26(30(39)40)36-29(38)27-24(32)14-19(15-25(27)33)37-8-10-41-11-9-37/h1-7,12,14-15,26H,8-11,13H2,(H,36,38)(H,39,40)/t26-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]propanoic acid has a molecular weight of 576.99 g/mol, XLogP of 4.97, 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-morpholin-4-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 146567216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).