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

C29H38F3N5O5 — CID 118939246

IUPAC2-[(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
SMILESCC1(C)CCc2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CCC[C@@H]4C(NC(=O)OC(C)(C)C)C(=O)O)c3)c2C1
InChIInChI=1S/C29H38F3N5O5/c1-27(2,3)42-26(41)35-22(25(39)40)16-7-6-8-19(16)34-20-13-15(9-10-17(20)24(33)38)37-21-14-28(4,5)12-11-18(21)23(36-37)29(30,31)32/h9-10,13,16,19,22,34H,6-8,11-12,14H2,1-5H3,(H2,33,38)(H,35,41)(H,39,40)/t16-,19-,22?/m0/s1
InChIKeyREQIRMIRDDKZEU-JVAMZVLJSA-N
MW593.65 g/mol
LogP5.06
Rot. Bonds7

About 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

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 (PubChem CID 118939246) has the molecular formula C29H38F3N5O5 and a molecular weight of 593.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID118939246
Molecular FormulaC29H38F3N5O5
Molecular Weight593.65 g/mol
Exact Mass593.28
IUPAC Name2-[(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
SMILESCC1(C)CCc2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CCC[C@@H]4C(NC(=O)OC(C)(C)C)C(=O)O)c3)c2C1
InChIInChI=1S/C29H38F3N5O5/c1-27(2,3)42-26(41)35-22(25(39)40)16-7-6-8-19(16)34-20-13-15(9-10-17(20)24(33)38)37-21-14-28(4,5)12-11-18(21)23(36-37)29(30,31)32/h9-10,13,16,19,22,34H,6-8,11-12,14H2,1-5H3,(H2,33,38)(H,35,41)(H,39,40)/t16-,19-,22?/m0/s1
InChIKeyREQIRMIRDDKZEU-JVAMZVLJSA-N
XLogP5.06
TPSA148.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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
(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
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
[(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-[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-[(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
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 68720834
2-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 25101168
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]benzamide
CID 173033588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCc2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CCC[C@@H]4C(NC(=O)OC(C)(C)C)C(=O)O)c3)c2C1.
What is the InChIKey of 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?
The InChIKey is REQIRMIRDDKZEU-JVAMZVLJSA-N. The full InChI is InChI=1S/C29H38F3N5O5/c1-27(2,3)42-26(41)35-22(25(39)40)16-7-6-8-19(16)34-20-13-15(9-10-17(20)24(33)38)37-21-14-28(4,5)12-11-18(21)23(36-37)29(30,31)32/h9-10,13,16,19,22,34H,6-8,11-12,14H2,1-5H3,(H2,33,38)(H,35,41)(H,39,40)/t16-,19-,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 593.65 g/mol, XLogP of 5.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118939246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).