tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

C24H27F3N4O2 — CID 67042182

IUPACtert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3C=CN(C(=O)OC(C)(C)C)CC3)cc2c1
InChIInChI=1S/C24H27F3N4O2/c1-5-31-20(14-21(29-31)24(25,26)27)16-6-7-18-17(12-16)13-19(28-18)15-8-10-30(11-9-15)22(32)33-23(2,3)4/h6-8,10,12-15,28H,5,9,11H2,1-4H3
InChIKeyGBSNROXMUGKLHL-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.31
Rot. Bonds3

About tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67042182) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID67042182
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Nametert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3C=CN(C(=O)OC(C)(C)C)CC3)cc2c1
InChIInChI=1S/C24H27F3N4O2/c1-5-31-20(14-21(29-31)24(25,26)27)16-6-7-18-17(12-16)13-19(28-18)15-8-10-30(11-9-15)22(32)33-23(2,3)4/h6-8,10,12-15,28H,5,9,11H2,1-4H3
InChIKeyGBSNROXMUGKLHL-UHFFFAOYSA-N
XLogP6.31
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-indole
CID 58200577
tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate
CID 175814346
tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 118166974
ethyl 4-(5-chloro-1H-indol-2-yl)piperidine-1-carboxylate
CID 84582484
tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate
CID 59129176
tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 52937268
tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate
CID 155674400
tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 140988552
2-cyclohexyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydro-1H-indole;5-[2-cyclohexyl-1-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-5-yl]-1-ethyl-3-(trifluoromethyl)pyrazole
CID 159669703
tert-butyl 3-[2-[[7,8-bis(4-chlorophenyl)-2-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]ethenyl]pyrrolidine-1-carboxylate
CID 143380399
methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 121210591
tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate
CID 59533490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 67042182) is tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is CCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3C=CN(C(=O)OC(C)(C)C)CC3)cc2c1.
What is the InChIKey of tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GBSNROXMUGKLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-5-31-20(14-21(29-31)24(25,26)27)16-6-7-18-17(12-16)13-19(28-18)15-8-10-30(11-9-15)22(32)33-23(2,3)4/h6-8,10,12-15,28H,5,9,11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 460.50 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67042182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).