2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide

C29H37F3N6O3 — CID 173160487

IUPAC2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC5CCCC5(NC(=O)CCN)C4)c3)c2C1
InChIInChI=1S/C29H37F3N6O3/c1-27(2)14-21-24(22(39)15-27)25(29(30,31)32)37-38(21)18-7-8-19(26(34)41)20(12-18)35-17-6-5-16-4-3-10-28(16,13-17)36-23(40)9-11-33/h7-8,12,16-17,35H,3-6,9-11,13-15,33H2,1-2H3,(H2,34,41)(H,36,40)
InChIKeyJORWMIXVTIELSG-UHFFFAOYSA-N
MW574.65 g/mol
LogP4.11
Rot. Bonds7

About 2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide

2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (PubChem CID 173160487) has the molecular formula C29H37F3N6O3 and a molecular weight of 574.65 g/mol. Its IUPAC name is 2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.

Molecular Properties

Compound Name2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
PubChem CID173160487
Molecular FormulaC29H37F3N6O3
Molecular Weight574.65 g/mol
Exact Mass574.29
IUPAC Name2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC5CCCC5(NC(=O)CCN)C4)c3)c2C1
InChIInChI=1S/C29H37F3N6O3/c1-27(2)14-21-24(22(39)15-27)25(29(30,31)32)37-38(21)18-7-8-19(26(34)41)20(12-18)35-17-6-5-16-4-3-10-28(16,13-17)36-23(40)9-11-33/h7-8,12,16-17,35H,3-6,9-11,13-15,33H2,1-2H3,(H2,34,41)(H,36,40)
InChIKeyJORWMIXVTIELSG-UHFFFAOYSA-N
XLogP4.11
TPSA145.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide with MolForge

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Related Compounds

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxocyclohexyl)amino]benzamide
CID 66952949
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide
CID 11854941
2-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 25101168
2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 68720970
[(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-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate
CID 143534643
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(2-hydroxypropylamino)benzamide
CID 68719371
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]benzamide
CID 173033588
2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 70283154
methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate
CID 69021045
[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate
CID 137415373
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodoanilino)benzamide
CID 126514231

Frequently Asked Questions

What is the IUPAC name of 2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The IUPAC name of 2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (CID 173160487) is 2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.
What is the SMILES notation for 2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The canonical SMILES for 2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC5CCCC5(NC(=O)CCN)C4)c3)c2C1.
What is the InChIKey of 2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The InChIKey is JORWMIXVTIELSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O3/c1-27(2)14-21-24(22(39)15-27)25(29(30,31)32)37-38(21)18-7-8-19(26(34)41)20(12-18)35-17-6-5-16-4-3-10-28(16,13-17)36-23(40)9-11-33/h7-8,12,16-17,35H,3-6,9-11,13-15,33H2,1-2H3,(H2,34,41)(H,36,40).
What are the key properties of 2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide has a molecular weight of 574.65 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3a-(3-aminopropanoylamino)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is sourced from PubChem (CID 173160487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).