tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate

C24H29F3N4O3 — CID 90102344

IUPACtert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CN(CC3CCC3)C(=O)c3cc(C(F)(F)F)[nH]n3)cccc21
InChIInChI=1S/C24H29F3N4O3/c1-23(2,3)34-22(33)31-11-10-17-16(8-5-9-19(17)31)14-30(13-15-6-4-7-15)21(32)18-12-20(29-28-18)24(25,26)27/h5,8-9,12,15H,4,6-7,10-11,13-14H2,1-3H3,(H,28,29)
InChIKeyHILJGLLGTGIFQG-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 90102344) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID90102344
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Nametert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CN(CC3CCC3)C(=O)c3cc(C(F)(F)F)[nH]n3)cccc21
InChIInChI=1S/C24H29F3N4O3/c1-23(2,3)34-22(33)31-11-10-17-16(8-5-9-19(17)31)14-30(13-15-6-4-7-15)21(32)18-12-20(29-28-18)24(25,26)27/h5,8-9,12,15H,4,6-7,10-11,13-14H2,1-3H3,(H,28,29)
InChIKeyHILJGLLGTGIFQG-UHFFFAOYSA-N
XLogP5.17
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 118552863
N-[(2-cyanophenyl)methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120814
N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 130313304
N-[(2-fluorophenyl)methyl]-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120738
N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide
CID 162101535
tert-butyl 4-piperidin-2-yl-2,3-dihydroindole-1-carboxylate
CID 117487375
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate
CID 161358642
5-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212663
N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120785
N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 118552891
N-(cyclobutylmethyl)-5-cyclopropyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212665
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid
CID 118552865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate (CID 90102344) is tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2c(CN(CC3CCC3)C(=O)c3cc(C(F)(F)F)[nH]n3)cccc21.
What is the InChIKey of tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is HILJGLLGTGIFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-23(2,3)34-22(33)31-11-10-17-16(8-5-9-19(17)31)14-30(13-15-6-4-7-15)21(32)18-12-20(29-28-18)24(25,26)27/h5,8-9,12,15H,4,6-7,10-11,13-14H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 90102344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).