(3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid

C16H13ClF3NO4 — CID 162684309

IUPAC(3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC2CC(c3c(OC(F)F)ccc(Cl)c3F)=CC(=O)N21
InChIInChI=1S/C16H13ClF3NO4/c17-9-2-4-11(25-16(19)20)13(14(9)18)7-5-8-1-3-10(15(23)24)21(8)12(22)6-7/h2,4,6,8,10,16H,1,3,5H2,(H,23,24)/t8?,10-/m0/s1
InChIKeyFSLXDDMVGRIYJD-HTLJXXAVSA-N
MW375.73 g/mol
LogP3.31
Rot. Bonds4

About (3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid

(3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid (PubChem CID 162684309) has the molecular formula C16H13ClF3NO4 and a molecular weight of 375.73 g/mol. Its IUPAC name is (3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid
PubChem CID162684309
Molecular FormulaC16H13ClF3NO4
Molecular Weight375.73 g/mol
Exact Mass375.05
IUPAC Name(3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC2CC(c3c(OC(F)F)ccc(Cl)c3F)=CC(=O)N21
InChIInChI=1S/C16H13ClF3NO4/c17-9-2-4-11(25-16(19)20)13(14(9)18)7-5-8-1-3-10(15(23)24)21(8)12(22)6-7/h2,4,6,8,10,16H,1,3,5H2,(H,23,24)/t8?,10-/m0/s1
InChIKeyFSLXDDMVGRIYJD-HTLJXXAVSA-N
XLogP3.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.73
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684278
[2-[2-fluoro-6-(methylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162684701
[2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162684035
[2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162684058
[1-[2-(acetyloxymethyl)-3-fluoro-4-pyridinyl]-1-oxopropan-2-yl] (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162684226
tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate
CID 162684703
(3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-6-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide
CID 175846648
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036441
5-[2-[(3S,8aR)-7-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-2-carboxamide
CID 162684375
(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684137
methyl N-[14-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 126607018
(2R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 122101498

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of (3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid (CID 162684309) is (3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for (3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for (3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid is O=C(O)[C@@H]1CCC2CC(c3c(OC(F)F)ccc(Cl)c3F)=CC(=O)N21.
What is the InChIKey of (3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid?
The InChIKey is FSLXDDMVGRIYJD-HTLJXXAVSA-N. The full InChI is InChI=1S/C16H13ClF3NO4/c17-9-2-4-11(25-16(19)20)13(14(9)18)7-5-8-1-3-10(15(23)24)21(8)12(22)6-7/h2,4,6,8,10,16H,1,3,5H2,(H,23,24)/t8?,10-/m0/s1.
What are the key properties of (3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid?
(3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid has a molecular weight of 375.73 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 162684309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).