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

C26H32F3N5O3 — CID 118939167

IUPACcis-(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
SMILESCC1(C)CCc2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCCC4[C@@H]4C[C@@]4(N)C(=O)O)c3)c2C1
InChIInChI=1S/C26H32F3N5O3/c1-24(2)9-8-16-20(12-24)34(33-21(16)26(27,28)29)13-6-7-15(22(30)35)19(10-13)32-18-5-3-4-14(18)17-11-25(17,31)23(36)37/h6-7,10,14,17-18,32H,3-5,8-9,11-12,31H2,1-2H3,(H2,30,35)(H,36,37)/t14?,17-,18?,25-/m0/s1
InChIKeyONVFYAUEHPTVRJ-UARVMUPCSA-N
MW519.57 g/mol
LogP3.89
Rot. Bonds6

About 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

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 (PubChem CID 118939167) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID118939167
Molecular FormulaC26H32F3N5O3
Molecular Weight519.57 g/mol
Exact Mass519.25
IUPAC Namecis-(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
SMILESCC1(C)CCc2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCCC4[C@@H]4C[C@@]4(N)C(=O)O)c3)c2C1
InChIInChI=1S/C26H32F3N5O3/c1-24(2)9-8-16-20(12-24)34(33-21(16)26(27,28)29)13-6-7-15(22(30)35)19(10-13)32-18-5-3-4-14(18)17-11-25(17,31)23(36)37/h6-7,10,14,17-18,32H,3-5,8-9,11-12,31H2,1-2H3,(H2,30,35)(H,36,37)/t14?,17-,18?,25-/m0/s1
InChIKeyONVFYAUEHPTVRJ-UARVMUPCSA-N
XLogP3.89
TPSA136.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 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
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
[(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-[(4-oxocyclohexyl)amino]benzamide
CID 66952949
2-[[2-[bis(cyclopropylmethyl)amino]cyclohexyl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 68720970
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide
CID 11854941
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 68720834
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-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 25101168
methyl 5-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]-5-oxopentanoate
CID 69021045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCc2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCCC4[C@@H]4C[C@@]4(N)C(=O)O)c3)c2C1.
What is the InChIKey of 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?
The InChIKey is ONVFYAUEHPTVRJ-UARVMUPCSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-24(2)9-8-16-20(12-24)34(33-21(16)26(27,28)29)13-6-7-15(22(30)35)19(10-13)32-18-5-3-4-14(18)17-11-25(17,31)23(36)37/h6-7,10,14,17-18,32H,3-5,8-9,11-12,31H2,1-2H3,(H2,30,35)(H,36,37)/t14?,17-,18?,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 519.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118939167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).