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

C21H15F5N4O — CID 162444806

IUPACN-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)n1cc(C(=O)Nc2c[nH]c3cc(F)c(F)cc23)cn1
InChIInChI=1S/C21H15F5N4O/c1-11(12-2-4-14(5-3-12)21(24,25)26)30-10-13(8-28-30)20(31)29-19-9-27-18-7-17(23)16(22)6-15(18)19/h2-11,27H,1H3,(H,29,31)/t11-/m0/s1
InChIKeyJTSRXVBXOAMDOW-NSHDSACASA-N
MW434.37 g/mol
LogP5.52
Rot. Bonds4

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

N-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide (PubChem CID 162444806) 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)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
PubChem CID162444806
Molecular FormulaC21H15F5N4O
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC NameN-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)n1cc(C(=O)Nc2c[nH]c3cc(F)c(F)cc23)cn1
InChIInChI=1S/C21H15F5N4O/c1-11(12-2-4-14(5-3-12)21(24,25)26)30-10-13(8-28-30)20(31)29-19-9-27-18-7-17(23)16(22)6-15(18)19/h2-11,27H,1H3,(H,29,31)/t11-/m0/s1
InChIKeyJTSRXVBXOAMDOW-NSHDSACASA-N
XLogP5.52
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 ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5,6-difluoro-1H-indol-3-yl)-N'-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide
CID 167322945
N-(5,6-difluoro-1H-indol-3-yl)-4-(2-hydroxypropan-2-yl)benzamide
CID 154652693
N-(5,6-difluoro-1H-indol-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 154652690
N-[5-[1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-indol-3-yl]acetamide
CID 170336720
N-(5,6-difluoro-1H-indol-3-yl)-1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 162444728
N-[7-fluoro-5-(1-propan-2-ylpyrazol-4-yl)-1H-indol-3-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 162444793
N-(5,6-difluoro-1H-indol-3-yl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxamide
CID 162444742
N-(5,6-difluoro-1H-indol-3-yl)-3-(2-methylpyrazol-3-yl)benzamide
CID 154652719
N-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 162444749
N-(5,6-difluoro-1H-indol-3-yl)-2-(trifluoromethyl)benzamide
CID 154652721
1-[1-[(1S)-1-(4-fluorophenyl)ethyl]pyrazol-4-yl]ethanone
CID 170757720
N-(5,6-difluoro-1H-indol-3-yl)-1-[[5-methyl-6-(1,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide
CID 175432226

Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide (CID 162444806) is N-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide is C[C@@H](c1ccc(C(F)(F)F)cc1)n1cc(C(=O)Nc2c[nH]c3cc(F)c(F)cc23)cn1.
What is the InChIKey of N-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide?
The InChIKey is JTSRXVBXOAMDOW-NSHDSACASA-N. The full InChI is InChI=1S/C21H15F5N4O/c1-11(12-2-4-14(5-3-12)21(24,25)26)30-10-13(8-28-30)20(31)29-19-9-27-18-7-17(23)16(22)6-15(18)19/h2-11,27H,1H3,(H,29,31)/t11-/m0/s1.
What are the key properties of N-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide?
N-(5,6-difluoro-1H-indol-3-yl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 434.37 g/mol, XLogP of 5.52, 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)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162444806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).