N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

C21H15F5N4O — CID 162444776

IUPACN-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2c[nH]c3cc(F)c(F)cc23)nn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F5N4O/c1-11-6-18(29-30(11)10-12-2-4-13(5-3-12)21(24,25)26)20(31)28-19-9-27-17-8-16(23)15(22)7-14(17)19/h2-9,27H,10H2,1H3,(H,28,31)
InChIKeyRFLAEBBPMRNCJA-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.27
Rot. Bonds4

About N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 162444776) has the molecular formula C21H15F5N4O and a molecular weight of 434.37 g/mol. Its IUPAC name is N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
PubChem CID162444776
Molecular FormulaC21H15F5N4O
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC NameN-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2c[nH]c3cc(F)c(F)cc23)nn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F5N4O/c1-11-6-18(29-30(11)10-12-2-4-13(5-3-12)21(24,25)26)20(31)28-19-9-27-17-8-16(23)15(22)7-14(17)19/h2-9,27H,10H2,1H3,(H,28,31)
InChIKeyRFLAEBBPMRNCJA-UHFFFAOYSA-N
XLogP5.27
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-Fluoro-5-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 9934283
N-{1-[(1s)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide
CID 71259491
N-{1-[(1r)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide
CID 71259555
2-(1H-indol-3-yl)-2-oxo-N-(4-pyrazol-1-ylphenyl)acetamide
CID 44596891
N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 71259641
1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(1H-indol-1-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646200
5-(1~{h}-Indol-3-Ylmethyl)-1-Methyl-~{n}-(Naphthalen-1-Ylmethyl)-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridine-3-Carboxamide
CID 118933302
N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-2-carboxamide
CID 16193925
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-3-pyrazolecarboxamide
CID 24817447
N'-[(E)-1H-indol-3-ylmethylidene]-1H-pyrazole-3-carbohydrazide
CID 135510250
(E)-N'-((1H-indol-3-yl)methylene)-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 135642422
N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1H-indole-3-carboxamide
CID 6875058

Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (CID 162444776) is N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2c[nH]c3cc(F)c(F)cc23)nn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is RFLAEBBPMRNCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N4O/c1-11-6-18(29-30(11)10-12-2-4-13(5-3-12)21(24,25)26)20(31)28-19-9-27-17-8-16(23)15(22)7-14(17)19/h2-9,27H,10H2,1H3,(H,28,31).
What are the key properties of N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 434.37 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-difluoro-1H-indol-3-yl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 162444776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).