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

C33H21ClF2N4O4 — CID 146567001

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)Nc4ccccc4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C33H21ClF2N4O4/c34-25-13-18(17-37)8-10-23(25)24-11-9-19(22-7-4-12-38-30(22)24)16-28(33(43)44)40-32(42)29-26(35)14-20(15-27(29)36)31(41)39-21-5-2-1-3-6-21/h1-15,28H,16H2,(H,39,41)(H,40,42)(H,43,44)/t28-/m0/s1
InChIKeyWQNQKQUNBSQRRO-NDEPHWFRSA-N
MW611.00 g/mol
LogP6.38
Rot. Bonds8

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoic acid (PubChem CID 146567001) has the molecular formula C33H21ClF2N4O4 and a molecular weight of 611.00 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoic acid
PubChem CID146567001
Molecular FormulaC33H21ClF2N4O4
Molecular Weight611.00 g/mol
Exact Mass610.12
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)Nc4ccccc4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C33H21ClF2N4O4/c34-25-13-18(17-37)8-10-23(25)24-11-9-19(22-7-4-12-38-30(22)24)16-28(33(43)44)40-32(42)29-26(35)14-20(15-27(29)36)31(41)39-21-5-2-1-3-6-21/h1-15,28H,16H2,(H,39,41)(H,40,42)(H,43,44)/t28-/m0/s1
InChIKeyWQNQKQUNBSQRRO-NDEPHWFRSA-N
XLogP6.38
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.00
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoic acid (CID 146567001) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)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-(phenylcarbamoyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)Nc4ccccc4)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-(phenylcarbamoyl)benzoyl]amino]propanoic acid?
The InChIKey is WQNQKQUNBSQRRO-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H21ClF2N4O4/c34-25-13-18(17-37)8-10-23(25)24-11-9-19(22-7-4-12-38-30(22)24)16-28(33(43)44)40-32(42)29-26(35)14-20(15-27(29)36)31(41)39-21-5-2-1-3-6-21/h1-15,28H,16H2,(H,39,41)(H,40,42)(H,43,44)/t28-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoic acid has a molecular weight of 611.00 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-(phenylcarbamoyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 146567001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).