tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C23H26F3N3O4 — CID 90378302

IUPACtert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1)C2
InChIInChI=1S/C23H26F3N3O4/c1-22(2,3)33-21(31)28-13-15-12-17(8-11-19(15)27-28)29(16-6-7-16)20(30)14-4-9-18(10-5-14)32-23(24,25)26/h4-5,9-10,13,16-17H,6-8,11-12H2,1-3H3
InChIKeyBNCRCVWFLCCBSL-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 90378302) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID90378302
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Nametert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1)C2
InChIInChI=1S/C23H26F3N3O4/c1-22(2,3)33-21(31)28-13-15-12-17(8-11-19(15)27-28)29(16-6-7-16)20(30)14-4-9-18(10-5-14)32-23(24,25)26/h4-5,9-10,13,16-17H,6-8,11-12H2,1-3H3
InChIKeyBNCRCVWFLCCBSL-UHFFFAOYSA-N
XLogP4.73
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379245
tert-butyl 5-[cyclopropyl-[4-[2-(hydroxymethyl)phenyl]benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90370102
tert-butyl 5-[cyclopropyl-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 129300458
tert-butyl 5-[cyclopropyl-(1-methylsulfonylindole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379241
tert-butyl 5-[cyclopropyl-(1-phenylindazole-4-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379340
tert-butyl 5-[cyclopropyl-[1-(2-hydroxyethyl)indazole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379282
tert-butyl 5-[cyclopropyl-[1-(oxan-4-yl)indole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379233
benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378362
(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378165
N-cycloheptyl-N-methyl-4-(trifluoromethoxy)benzamide
CID 55469129
4-(cyclobutylmethoxy)-N-cyclopropyl-N-(2-formyl-4,5,6,7-tetrahydroindazol-5-yl)benzamide
CID 129300805
(1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 129300731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 90378302) is tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is CC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1ccc(OC(F)(F)F)cc1)C1CC1)C2.
What is the InChIKey of tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is BNCRCVWFLCCBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-22(2,3)33-21(31)28-13-15-12-17(8-11-19(15)27-28)29(16-6-7-16)20(30)14-4-9-18(10-5-14)32-23(24,25)26/h4-5,9-10,13,16-17H,6-8,11-12H2,1-3H3.
What are the key properties of tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 465.47 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[cyclopropyl-[4-(trifluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 90378302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).