4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid

C27H16ClF2N3O5 — CID 146567248

IUPAC4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)O)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C27H16ClF2N3O5/c28-19-8-13(12-31)3-5-17(19)18-6-4-14(16-2-1-7-32-24(16)18)11-22(27(37)38)33-25(34)23-20(29)9-15(26(35)36)10-21(23)30/h1-10,22H,11H2,(H,33,34)(H,35,36)(H,37,38)/t22-/m0/s1
InChIKeyCGSDYGSJAAVXMX-QFIPXVFZSA-N
MW535.89 g/mol
LogP4.83
Rot. Bonds7

About 4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid

4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid (PubChem CID 146567248) has the molecular formula C27H16ClF2N3O5 and a molecular weight of 535.89 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid
PubChem CID146567248
Molecular FormulaC27H16ClF2N3O5
Molecular Weight535.89 g/mol
Exact Mass535.07
IUPAC Name4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)O)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C27H16ClF2N3O5/c28-19-8-13(12-31)3-5-17(19)18-6-4-14(16-2-1-7-32-24(16)18)11-22(27(37)38)33-25(34)23-20(29)9-15(26(35)36)10-21(23)30/h1-10,22H,11H2,(H,33,34)(H,35,36)(H,37,38)/t22-/m0/s1
InChIKeyCGSDYGSJAAVXMX-QFIPXVFZSA-N
XLogP4.83
TPSA140.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.89
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid (CID 146567248) is 4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)O)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of 4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid?
The InChIKey is CGSDYGSJAAVXMX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H16ClF2N3O5/c28-19-8-13(12-31)3-5-17(19)18-6-4-14(16-2-1-7-32-24(16)18)11-22(27(37)38)33-25(34)23-20(29)9-15(26(35)36)10-21(23)30/h1-10,22H,11H2,(H,33,34)(H,35,36)(H,37,38)/t22-/m0/s1.
What are the key properties of 4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid?
4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid has a molecular weight of 535.89 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 146567248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).