2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide

C31H40F3N5O2 — CID 68720970

IUPAC2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]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(NC4CCCCC4N(CC4CC4)CC4CC4)c3)c2C1
InChIInChI=1S/C31H40F3N5O2/c1-30(2)14-25-27(26(40)15-30)28(31(32,33)34)37-39(25)20-11-12-21(29(35)41)23(13-20)36-22-5-3-4-6-24(22)38(16-18-7-8-18)17-19-9-10-19/h11-13,18-19,22,24,36H,3-10,14-17H2,1-2H3,(H2,35,41)
InChIKeyOQGDPDWQSYKGRA-UHFFFAOYSA-N
MW571.69 g/mol
LogP5.99
Rot. Bonds9

About 2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide

2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (PubChem CID 68720970) has the molecular formula C31H40F3N5O2 and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.

Molecular Properties

Compound Name2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
PubChem CID68720970
Molecular FormulaC31H40F3N5O2
Molecular Weight571.69 g/mol
Exact Mass571.31
IUPAC Name2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]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(NC4CCCCC4N(CC4CC4)CC4CC4)c3)c2C1
InChIInChI=1S/C31H40F3N5O2/c1-30(2)14-25-27(26(40)15-30)28(31(32,33)34)37-39(25)20-11-12-21(29(35)41)23(13-20)36-22-5-3-4-6-24(22)38(16-18-7-8-18)17-19-9-10-19/h11-13,18-19,22,24,36H,3-10,14-17H2,1-2H3,(H2,35,41)
InChIKeyOQGDPDWQSYKGRA-UHFFFAOYSA-N
XLogP5.99
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
2-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 25101168
[(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-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide
CID 11854941
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
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 68720834
methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate
CID 69021045
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
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(4-iodoanilino)benzamide
CID 126514231
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 67147191

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The IUPAC name of 2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (CID 68720970) is 2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.
What is the SMILES notation for 2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The canonical SMILES for 2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]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(NC4CCCCC4N(CC4CC4)CC4CC4)c3)c2C1.
What is the InChIKey of 2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The InChIKey is OQGDPDWQSYKGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N5O2/c1-30(2)14-25-27(26(40)15-30)28(31(32,33)34)37-39(25)20-11-12-21(29(35)41)23(13-20)36-22-5-3-4-6-24(22)38(16-18-7-8-18)17-19-9-10-19/h11-13,18-19,22,24,36H,3-10,14-17H2,1-2H3,(H2,35,41).
What are the key properties of 2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide has a molecular weight of 571.69 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is sourced from PubChem (CID 68720970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).