(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

C26H17ClF4N4O3 — CID 176619680

IUPAC(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
SMILESN#CCc1cc(NC(=O)N2C[C@@](O)(C(F)(F)F)c3ccccc32)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C26H17ClF4N4O3/c27-18-6-5-14(28)11-15(18)22-21-16(23(36)34-22)9-13(7-8-32)10-19(21)33-24(37)35-12-25(38,26(29,30)31)17-3-1-2-4-20(17)35/h1-6,9-11,22,38H,7,12H2,(H,33,37)(H,34,36)/t22-,25+/m1/s1
InChIKeyZTGZPCKBLUCFBD-RDGATRHJSA-N
MW544.89 g/mol
LogP5.18
Rot. Bonds3

About (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (PubChem CID 176619680) has the molecular formula C26H17ClF4N4O3 and a molecular weight of 544.89 g/mol. Its IUPAC name is (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
PubChem CID176619680
Molecular FormulaC26H17ClF4N4O3
Molecular Weight544.89 g/mol
Exact Mass544.09
IUPAC Name(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
SMILESN#CCc1cc(NC(=O)N2C[C@@](O)(C(F)(F)F)c3ccccc32)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C26H17ClF4N4O3/c27-18-6-5-14(28)11-15(18)22-21-16(23(36)34-22)9-13(7-8-32)10-19(21)33-24(37)35-12-25(38,26(29,30)31)17-3-1-2-4-20(17)35/h1-6,9-11,22,38H,7,12H2,(H,33,37)(H,34,36)/t22-,25+/m1/s1
InChIKeyZTGZPCKBLUCFBD-RDGATRHJSA-N
XLogP5.18
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide with MolForge

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Related Compounds

(3S)-N-[(3S)-6-(2-aminoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 176619877
(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 176619362
(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 176619205
(3R)-N-[(3S)-6-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 176620140
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176619433
(3S)-N-[(5R)-2-chloro-5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 176619893
(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide
CID 176619443
(3S)-N-[(3S)-6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 176619929
(3R)-N-[(3S)-6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 176619771
N-[3-(2-chloro-5-fluorophenyl)-1,7-dioxo-3,6-dihydro-2H-pyrrolo[3,4-f]quinolin-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 170750314
N-[3-(2-chloro-5-fluorophenyl)-6-[(Z)-2-fluoro-2-(1-methylpyrazol-4-yl)ethenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 169097460
(3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 170750869

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?
The IUPAC name of (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (CID 176619680) is (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.
What is the SMILES notation for (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?
The canonical SMILES for (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is N#CCc1cc(NC(=O)N2C[C@@](O)(C(F)(F)F)c3ccccc32)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl.
What is the InChIKey of (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?
The InChIKey is ZTGZPCKBLUCFBD-RDGATRHJSA-N. The full InChI is InChI=1S/C26H17ClF4N4O3/c27-18-6-5-14(28)11-15(18)22-21-16(23(36)34-22)9-13(7-8-32)10-19(21)33-24(37)35-12-25(38,26(29,30)31)17-3-1-2-4-20(17)35/h1-6,9-11,22,38H,7,12H2,(H,33,37)(H,34,36)/t22-,25+/m1/s1.
What are the key properties of (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?
(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide has a molecular weight of 544.89 g/mol, XLogP of 5.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is sourced from PubChem (CID 176619680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).