(2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid

C25H15Cl2F3N2O4 — CID 146614719

IUPAC(2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](C(=O)O)[C@@H](O)c1ccc(-c2c(Cl)cc(F)cc2Cl)c2ncccc12)c1c(F)cccc1F
InChIInChI=1S/C25H15Cl2F3N2O4/c26-15-9-11(28)10-16(27)19(15)14-7-6-13(12-3-2-8-31-21(12)14)23(33)22(25(35)36)32-24(34)20-17(29)4-1-5-18(20)30/h1-10,22-23,33H,(H,32,34)(H,35,36)/t22-,23-/m0/s1
InChIKeyUYNNYHSPRWEQOX-GOTSBHOMSA-N
MW535.31 g/mol
LogP5.54
Rot. Bonds6

About (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid

(2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid (PubChem CID 146614719) has the molecular formula C25H15Cl2F3N2O4 and a molecular weight of 535.31 g/mol. Its IUPAC name is (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid
PubChem CID146614719
Molecular FormulaC25H15Cl2F3N2O4
Molecular Weight535.31 g/mol
Exact Mass534.04
IUPAC Name(2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](C(=O)O)[C@@H](O)c1ccc(-c2c(Cl)cc(F)cc2Cl)c2ncccc12)c1c(F)cccc1F
InChIInChI=1S/C25H15Cl2F3N2O4/c26-15-9-11(28)10-16(27)19(15)14-7-6-13(12-3-2-8-31-21(12)14)23(33)22(25(35)36)32-24(34)20-17(29)4-1-5-18(20)30/h1-10,22-23,33H,(H,32,34)(H,35,36)/t22-,23-/m0/s1
InChIKeyUYNNYHSPRWEQOX-GOTSBHOMSA-N
XLogP5.54
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.31
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid (CID 146614719) is (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid is O=C(N[C@H](C(=O)O)[C@@H](O)c1ccc(-c2c(Cl)cc(F)cc2Cl)c2ncccc12)c1c(F)cccc1F.
What is the InChIKey of (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid?
The InChIKey is UYNNYHSPRWEQOX-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H15Cl2F3N2O4/c26-15-9-11(28)10-16(27)19(15)14-7-6-13(12-3-2-8-31-21(12)14)23(33)22(25(35)36)32-24(34)20-17(29)4-1-5-18(20)30/h1-10,22-23,33H,(H,32,34)(H,35,36)/t22-,23-/m0/s1.
What are the key properties of (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid?
(2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid has a molecular weight of 535.31 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 146614719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).