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

C29H22ClF2N3O4 — CID 146566938

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-hydroxypropyl)benzoyl]amino]propanoic acid
SMILESCC(O)Cc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C29H22ClF2N3O4/c1-15(36)9-17-11-23(31)26(24(32)12-17)28(37)35-25(29(38)39)13-18-5-7-21(27-19(18)3-2-8-34-27)20-6-4-16(14-33)10-22(20)30/h2-8,10-12,15,25,36H,9,13H2,1H3,(H,35,37)(H,38,39)/t15?,25-/m0/s1
InChIKeyQUNVDXSCPANWLB-RZNFBWOTSA-N
MW549.96 g/mol
LogP5.05
Rot. Bonds8

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-hydroxypropyl)benzoyl]amino]propanoic acid (PubChem CID 146566938) has the molecular formula C29H22ClF2N3O4 and a molecular weight of 549.96 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-hydroxypropyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-hydroxypropyl)benzoyl]amino]propanoic acid
PubChem CID146566938
Molecular FormulaC29H22ClF2N3O4
Molecular Weight549.96 g/mol
Exact Mass549.13
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-hydroxypropyl)benzoyl]amino]propanoic acid
SMILESCC(O)Cc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C29H22ClF2N3O4/c1-15(36)9-17-11-23(31)26(24(32)12-17)28(37)35-25(29(38)39)13-18-5-7-21(27-19(18)3-2-8-34-27)20-6-4-16(14-33)10-22(20)30/h2-8,10-12,15,25,36H,9,13H2,1H3,(H,35,37)(H,38,39)/t15?,25-/m0/s1
InChIKeyQUNVDXSCPANWLB-RZNFBWOTSA-N
XLogP5.05
TPSA123.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.96
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(2-hydroxypropyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-hydroxypropyl)benzoyl]amino]propanoic acid (CID 146566938) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-hydroxypropyl)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-(2-hydroxypropyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-hydroxypropyl)benzoyl]amino]propanoic acid is CC(O)Cc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-hydroxypropyl)benzoyl]amino]propanoic acid?
The InChIKey is QUNVDXSCPANWLB-RZNFBWOTSA-N. The full InChI is InChI=1S/C29H22ClF2N3O4/c1-15(36)9-17-11-23(31)26(24(32)12-17)28(37)35-25(29(38)39)13-18-5-7-21(27-19(18)3-2-8-34-27)20-6-4-16(14-33)10-22(20)30/h2-8,10-12,15,25,36H,9,13H2,1H3,(H,35,37)(H,38,39)/t15?,25-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-hydroxypropyl)benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2-hydroxypropyl)benzoyl]amino]propanoic acid has a molecular weight of 549.96 g/mol, XLogP of 5.05, 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-(2-hydroxypropyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 146566938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).