[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate

C26H30F4N4O4 — CID 59828647

IUPAC[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)cn(-c3cc(F)c(C(N)=O)c(N[C@H]4CCCC[C@@H]4OC(=O)CN)c3)c2C1
InChIInChI=1S/C26H30F4N4O4/c1-25(2)9-18-22(19(35)10-25)14(26(28,29)30)12-34(18)13-7-15(27)23(24(32)37)17(8-13)33-16-5-3-4-6-20(16)38-21(36)11-31/h7-8,12,16,20,33H,3-6,9-11,31H2,1-2H3,(H2,32,37)/t16-,20-/m0/s1
InChIKeyGSVYIURGMIKFJJ-JXFKEZNVSA-N
MW538.54 g/mol
LogP4.11
Rot. Bonds6

About [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate

[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate (PubChem CID 59828647) has the molecular formula C26H30F4N4O4 and a molecular weight of 538.54 g/mol. Its IUPAC name is [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate
PubChem CID59828647
Molecular FormulaC26H30F4N4O4
Molecular Weight538.54 g/mol
Exact Mass538.22
IUPAC Name[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)cn(-c3cc(F)c(C(N)=O)c(N[C@H]4CCCC[C@@H]4OC(=O)CN)c3)c2C1
InChIInChI=1S/C26H30F4N4O4/c1-25(2)9-18-22(19(35)10-25)14(26(28,29)30)12-34(18)13-7-15(27)23(24(32)37)17(8-13)33-16-5-3-4-6-20(16)38-21(36)11-31/h7-8,12,16,20,33H,3-6,9-11,31H2,1-2H3,(H2,32,37)/t16-,20-/m0/s1
InChIKeyGSVYIURGMIKFJJ-JXFKEZNVSA-N
XLogP4.11
TPSA129.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 59828668
[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate
CID 59828672
[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate
CID 68720581
cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate
CID 68720978
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 11854436
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-2-fluoro-6-(oxolan-3-ylamino)benzonitrile
CID 68720414
[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate
CID 59828648
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate
CID 118939206
[2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate
CID 24936418
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium
CID 58964147
[4-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate
CID 24936934
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 68720834

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate?
The IUPAC name of [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate (CID 59828647) is [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate.
What is the SMILES notation for [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate?
The canonical SMILES for [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate is CC1(C)CC(=O)c2c(C(F)(F)F)cn(-c3cc(F)c(C(N)=O)c(N[C@H]4CCCC[C@@H]4OC(=O)CN)c3)c2C1.
What is the InChIKey of [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate?
The InChIKey is GSVYIURGMIKFJJ-JXFKEZNVSA-N. The full InChI is InChI=1S/C26H30F4N4O4/c1-25(2)9-18-22(19(35)10-25)14(26(28,29)30)12-34(18)13-7-15(27)23(24(32)37)17(8-13)33-16-5-3-4-6-20(16)38-21(36)11-31/h7-8,12,16,20,33H,3-6,9-11,31H2,1-2H3,(H2,32,37)/t16-,20-/m0/s1.
What are the key properties of [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate?
[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate has a molecular weight of 538.54 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]-3-fluoroanilino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 59828647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).