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

C27H17ClF3N3O4 — CID 146614426

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3OC(F)F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C27H17ClF3N3O4/c28-19-11-14(13-32)6-8-17(19)18-9-7-15(16-3-2-10-33-24(16)18)12-21(26(36)37)34-25(35)23-20(29)4-1-5-22(23)38-27(30)31/h1-11,21,27H,12H2,(H,34,35)(H,36,37)/t21-/m0/s1
InChIKeyVMDDULUTHHWZTA-NRFANRHFSA-N
MW539.90 g/mol
LogP5.59
Rot. Bonds8

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid (PubChem CID 146614426) has the molecular formula C27H17ClF3N3O4 and a molecular weight of 539.90 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid
PubChem CID146614426
Molecular FormulaC27H17ClF3N3O4
Molecular Weight539.90 g/mol
Exact Mass539.09
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3OC(F)F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C27H17ClF3N3O4/c28-19-11-14(13-32)6-8-17(19)18-9-7-15(16-3-2-10-33-24(16)18)12-21(26(36)37)34-25(35)23-20(29)4-1-5-22(23)38-27(30)31/h1-11,21,27H,12H2,(H,34,35)(H,36,37)/t21-/m0/s1
InChIKeyVMDDULUTHHWZTA-NRFANRHFSA-N
XLogP5.59
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.90
LogP ≤ 55.59
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-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid (CID 146614426) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3OC(F)F)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid?
The InChIKey is VMDDULUTHHWZTA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H17ClF3N3O4/c28-19-11-14(13-32)6-8-17(19)18-9-7-15(16-3-2-10-33-24(16)18)12-21(26(36)37)34-25(35)23-20(29)4-1-5-22(23)38-27(30)31/h1-11,21,27H,12H2,(H,34,35)(H,36,37)/t21-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid has a molecular weight of 539.90 g/mol, XLogP of 5.59, 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-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 146614426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).