ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C33H40F3N3O4 — CID 155739203

IUPACethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC.CCOC(=O)C1CC2(CC(NC(=O)c3nn(C4CCCCO4)c4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1
InChIInChI=1S/C31H34F3N3O4.C2H6/c1-2-40-29(39)21-15-30(16-21)17-23(18-30)35-28(38)27-26-20(14-19-9-11-22(12-10-19)31(32,33)34)6-5-7-24(26)37(36-27)25-8-3-4-13-41-25;1-2/h5-7,9-12,21,23,25H,2-4,8,13-18H2,1H3,(H,35,38);1-2H3
InChIKeyYAWXSJQPZMFRIC-UHFFFAOYSA-N
MW599.69 g/mol
LogP7.22
Rot. Bonds7

About ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 155739203) has the molecular formula C33H40F3N3O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID155739203
Molecular FormulaC33H40F3N3O4
Molecular Weight599.69 g/mol
Exact Mass599.30
IUPAC Nameethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC.CCOC(=O)C1CC2(CC(NC(=O)c3nn(C4CCCCO4)c4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1
InChIInChI=1S/C31H34F3N3O4.C2H6/c1-2-40-29(39)21-15-30(16-21)17-23(18-30)35-28(38)27-26-20(14-19-9-11-22(12-10-19)31(32,33)34)6-5-7-24(26)37(36-27)25-8-3-4-13-41-25;1-2/h5-7,9-12,21,23,25H,2-4,8,13-18H2,1H3,(H,35,38);1-2H3
InChIKeyYAWXSJQPZMFRIC-UHFFFAOYSA-N
XLogP7.22
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide
CID 167655474
methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390818
4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 155402456
2-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155390715
4-[(3,5-difluorophenyl)methyl]-3-(dimethoxymethyl)-1-(oxan-2-yl)indazole
CID 175798153
4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390797
ethane;4-fluoro-3-methyl-1-(oxan-2-yl)indazole
CID 144574984
methyl 3-bromo-1-(oxan-2-yl)indazole-4-carboxylate
CID 72698240
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119297435
[(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 155402670
ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 155739241

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 155739203) is ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is CC.CCOC(=O)C1CC2(CC(NC(=O)c3nn(C4CCCCO4)c4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1.
What is the InChIKey of ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is YAWXSJQPZMFRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O4.C2H6/c1-2-40-29(39)21-15-30(16-21)17-23(18-30)35-28(38)27-26-20(14-19-9-11-22(12-10-19)31(32,33)34)6-5-7-24(26)37(36-27)25-8-3-4-13-41-25;1-2/h5-7,9-12,21,23,25H,2-4,8,13-18H2,1H3,(H,35,38);1-2H3.
What are the key properties of ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 599.69 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155739203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).