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

C27H16ClF4N3O4 — CID 146566786

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)ccc(OC(F)F)c3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C27H16ClF4N3O4/c28-18-10-13(12-33)3-5-16(18)17-6-4-14(15-2-1-9-34-24(15)17)11-20(26(37)38)35-25(36)22-19(29)7-8-21(23(22)30)39-27(31)32/h1-10,20,27H,11H2,(H,35,36)(H,37,38)/t20-/m0/s1
InChIKeyNBNIAVZQFAULKR-FQEVSTJZSA-N
MW557.89 g/mol
LogP5.73
Rot. Bonds8

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid (PubChem CID 146566786) has the molecular formula C27H16ClF4N3O4 and a molecular weight of 557.89 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid
PubChem CID146566786
Molecular FormulaC27H16ClF4N3O4
Molecular Weight557.89 g/mol
Exact Mass557.08
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)ccc(OC(F)F)c3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C27H16ClF4N3O4/c28-18-10-13(12-33)3-5-16(18)17-6-4-14(15-2-1-9-34-24(15)17)11-20(26(37)38)35-25(36)22-19(29)7-8-21(23(22)30)39-27(31)32/h1-10,20,27H,11H2,(H,35,36)(H,37,38)/t20-/m0/s1
InChIKeyNBNIAVZQFAULKR-FQEVSTJZSA-N
XLogP5.73
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.89
LogP ≤ 55.73
H-Bond Donors ≤ 52
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-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid (CID 146566786) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)ccc(OC(F)F)c3F)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid?
The InChIKey is NBNIAVZQFAULKR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H16ClF4N3O4/c28-18-10-13(12-33)3-5-16(18)17-6-4-14(15-2-1-9-34-24(15)17)11-20(26(37)38)35-25(36)22-19(29)7-8-21(23(22)30)39-27(31)32/h1-10,20,27H,11H2,(H,35,36)(H,37,38)/t20-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid has a molecular weight of 557.89 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 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-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 146566786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).