2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid

C29H36F6N6O6 — CID 118939255

IUPAC2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCc2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(C(NC(=O)CN)C(=O)O)CC4)c3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35F3N6O4.C2HF3O2/c1-26(2)10-9-18-20(12-26)36(35-23(18)27(28,29)30)16-7-8-17(24(32)38)19(11-16)33-15-5-3-14(4-6-15)22(25(39)40)34-21(37)13-31;3-2(4,5)1(6)7/h7-8,11,14-15,22,33H,3-6,9-10,12-13,31H2,1-2H3,(H2,32,38)(H,34,37)(H,39,40);(H,6,7)
InChIKeyFIVXLNJYGYNAJU-UHFFFAOYSA-N
MW678.63 g/mol
LogP3.64
Rot. Bonds8

About 2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid

2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118939255) has the molecular formula C29H36F6N6O6 and a molecular weight of 678.63 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID118939255
Molecular FormulaC29H36F6N6O6
Molecular Weight678.63 g/mol
Exact Mass678.26
IUPAC Name2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCc2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(C(NC(=O)CN)C(=O)O)CC4)c3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35F3N6O4.C2HF3O2/c1-26(2)10-9-18-20(12-26)36(35-23(18)27(28,29)30)16-7-8-17(24(32)38)19(11-16)33-15-5-3-14(4-6-15)22(25(39)40)34-21(37)13-31;3-2(4,5)1(6)7/h7-8,11,14-15,22,33H,3-6,9-10,12-13,31H2,1-2H3,(H2,32,38)(H,34,37)(H,39,40);(H,6,7)
InChIKeyFIVXLNJYGYNAJU-UHFFFAOYSA-N
XLogP3.64
TPSA202.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.63
LogP ≤ 53.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 118939246
4-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-2-[[(3R)-1-prop-2-ynylpiperidin-3-yl]amino]benzamide
CID 118939320
(2S)-2-amino-2-[1-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid
CID 118939231
cis-(1S,2S)-1-amino-2-[2-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclopentyl]cyclopropane-1-carboxylic acid
CID 118939167
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-[[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
2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid
CID 66952820
[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-[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
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid (CID 118939255) is 2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid is CC1(C)CCc2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(C(NC(=O)CN)C(=O)O)CC4)c3)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FIVXLNJYGYNAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O4.C2HF3O2/c1-26(2)10-9-18-20(12-26)36(35-23(18)27(28,29)30)16-7-8-17(24(32)38)19(11-16)33-15-5-3-14(4-6-15)22(25(39)40)34-21(37)13-31;3-2(4,5)1(6)7/h7-8,11,14-15,22,33H,3-6,9-10,12-13,31H2,1-2H3,(H2,32,38)(H,34,37)(H,39,40);(H,6,7).
What are the key properties of 2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 678.63 g/mol, XLogP of 3.64, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]-2-[4-[2-carbamoyl-5-[6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]anilino]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118939255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).