(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

C26H20ClF5N4O3 — CID 176619877

IUPAC(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
SMILESNCCc1cc(NC(=O)N2C[C@](O)(C(F)(F)F)c3cc(F)ccc32)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C26H20ClF5N4O3/c27-18-3-1-13(28)9-15(18)22-21-16(23(37)35-22)7-12(5-6-33)8-19(21)34-24(38)36-11-25(39,26(30,31)32)17-10-14(29)2-4-20(17)36/h1-4,7-10,22,39H,5-6,11,33H2,(H,34,38)(H,35,37)/t22-,25-/m1/s1
InChIKeyMZLQDLQUNAVNIU-RCZVLFRGSA-N
MW566.91 g/mol
LogP4.75
Rot. Bonds4

About (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

(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 (PubChem CID 176619877) has the molecular formula C26H20ClF5N4O3 and a molecular weight of 566.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176619877
Molecular FormulaC26H20ClF5N4O3
Molecular Weight566.91 g/mol
Exact Mass566.11
IUPAC Name(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
SMILESNCCc1cc(NC(=O)N2C[C@](O)(C(F)(F)F)c3cc(F)ccc32)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C26H20ClF5N4O3/c27-18-3-1-13(28)9-15(18)22-21-16(23(37)35-22)7-12(5-6-33)8-19(21)34-24(38)36-11-25(39,26(30,31)32)17-10-14(29)2-4-20(17)36/h1-4,7-10,22,39H,5-6,11,33H2,(H,34,38)(H,35,37)/t22-,25-/m1/s1
InChIKeyMZLQDLQUNAVNIU-RCZVLFRGSA-N
XLogP4.75
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.91
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[(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-(cyanomethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 176619680
(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
(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
(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
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
(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
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-[6-(2-chloro-5-fluorophenyl)-2,2-difluoro-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 175994808

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCCc1cc(NC(=O)N2C[C@](O)(C(F)(F)F)c3cc(F)ccc32)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl.
What is the InChIKey of (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?
The InChIKey is MZLQDLQUNAVNIU-RCZVLFRGSA-N. The full InChI is InChI=1S/C26H20ClF5N4O3/c27-18-3-1-13(28)9-15(18)22-21-16(23(37)35-22)7-12(5-6-33)8-19(21)34-24(38)36-11-25(39,26(30,31)32)17-10-14(29)2-4-20(17)36/h1-4,7-10,22,39H,5-6,11,33H2,(H,34,38)(H,35,37)/t22-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 566.91 g/mol, XLogP of 4.75, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176619877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).