[(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C35H36F3N3O3 — CID 155390765

IUPAC[(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC(C)n1nc(C(=O)NC2CC3(C2)CC(C(=O)O[C@@H](C)c2ccccc2)C3)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C35H36F3N3O3/c1-21(2)41-29-11-7-10-25(16-23-12-14-27(15-13-23)35(36,37)38)30(29)31(40-41)32(42)39-28-19-34(20-28)17-26(18-34)33(43)44-22(3)24-8-5-4-6-9-24/h4-15,21-22,26,28H,16-20H2,1-3H3,(H,39,42)/t22-,26?,28?,34?/m0/s1
InChIKeyUAUJBNNDQQPHAS-GVAMQIDUSA-N
MW603.69 g/mol
LogP7.82
Rot. Bonds8

About [(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

[(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 155390765) has the molecular formula C35H36F3N3O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID155390765
Molecular FormulaC35H36F3N3O3
Molecular Weight603.69 g/mol
Exact Mass603.27
IUPAC Name[(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC(C)n1nc(C(=O)NC2CC3(C2)CC(C(=O)O[C@@H](C)c2ccccc2)C3)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C35H36F3N3O3/c1-21(2)41-29-11-7-10-25(16-23-12-14-27(15-13-23)35(36,37)38)30(29)31(40-41)32(42)39-28-19-34(20-28)17-26(18-34)33(43)44-22(3)24-8-5-4-6-9-24/h4-15,21-22,26,28H,16-20H2,1-3H3,(H,39,42)/t22-,26?,28?,34?/m0/s1
InChIKeyUAUJBNNDQQPHAS-GVAMQIDUSA-N
XLogP7.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate with MolForge

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Related Compounds

N-(2-(4-((Benzyloxycarbonyl)amino)-1-piperidinyl)-ethyl)-1-isopropylindazole-3-carboxamide Oxalate
CID 11798310
4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 172446661
4-[(1R)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 172449151
2-[[2-[[4-(Trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 172468000
Ethyl 2-(1-(4-fluorobenzyl)-1h-indazole-3-carboxamido)benzoate
CID 166176801
Methyl 4-[[3-[(3-carbamoylindazol-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 71588270
ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate
CID 58124310
((S)-2-{[1-(4-fluorobenzyl)-1H-indazole-3-carbonyl]-amino}-3,3-dimethylbutyryl-amino)acetic acid benzyl ester
CID 58124700
Ethyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate
CID 58138876
Benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate
CID 66951656
Methyl 4-{[5-{[(trans-4-tert-butylcyclohexyl)amino]carbonyl}-3-(3,4.5-trifluorophenyl)-1H-pyrazol-1-yl]methyl}benzoate
CID 68427820
methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 68894333

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 155390765) is [(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is CC(C)n1nc(C(=O)NC2CC3(C2)CC(C(=O)O[C@@H](C)c2ccccc2)C3)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of [(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is UAUJBNNDQQPHAS-GVAMQIDUSA-N. The full InChI is InChI=1S/C35H36F3N3O3/c1-21(2)41-29-11-7-10-25(16-23-12-14-27(15-13-23)35(36,37)38)30(29)31(40-41)32(42)39-28-19-34(20-28)17-26(18-34)33(43)44-22(3)24-8-5-4-6-9-24/h4-15,21-22,26,28H,16-20H2,1-3H3,(H,39,42)/t22-,26?,28?,34?/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
[(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 603.69 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155390765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).