1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide

C25H27F2N5O3S — CID 170540860

IUPAC1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCCn1cc(NC(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccccc23)cn1
InChIInChI=1S/C25H27F2N5O3S/c1-2-31-16-19(15-28-31)29-24(33)30-13-11-25(12-14-30)17-32(22-6-4-3-5-21(22)25)36(34,35)20-9-7-18(8-10-20)23(26)27/h3-10,15-16,23H,2,11-14,17H2,1H3,(H,29,33)
InChIKeyGBEHFLRGYAQQJD-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.62
Rot. Bonds5

About 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide

1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (PubChem CID 170540860) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
PubChem CID170540860
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCCn1cc(NC(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccccc23)cn1
InChIInChI=1S/C25H27F2N5O3S/c1-2-31-16-19(15-28-31)29-24(33)30-13-11-25(12-14-30)17-32(22-6-4-3-5-21(22)25)36(34,35)20-9-7-18(8-10-20)23(26)27/h3-10,15-16,23H,2,11-14,17H2,1H3,(H,29,33)
InChIKeyGBEHFLRGYAQQJD-UHFFFAOYSA-N
XLogP4.62
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methylsulfonyl-N-(4-pyrazol-1-ylphenyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 45481642
4-[2-(4-Tert-butylphenyl)ethyl]-7-methyl-1,1-dioxo-2-phenethyl-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 49769368
2,4-Bis[2-(4-tert-butylphenyl)ethyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 49769375
4-[(4-Tert-butylphenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 11602696
1-(4-fluorophenyl)-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
CID 57404580
1-(4-fluorophenyl)-N-[[3-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
CID 57404583
N-[[3-(dimethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
CID 57404747
N-[[2-fluoro-4-(methylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
CID 57404929
1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
CID 57407213
N-[(1S)-1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxamide
CID 68040985
N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxamide
CID 77399092
4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122430778

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (CID 170540860) is 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is CCn1cc(NC(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccccc23)cn1.
What is the InChIKey of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The InChIKey is GBEHFLRGYAQQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-2-31-16-19(15-28-31)29-24(33)30-13-11-25(12-14-30)17-32(22-6-4-3-5-21(22)25)36(34,35)20-9-7-18(8-10-20)23(26)27/h3-10,15-16,23H,2,11-14,17H2,1H3,(H,29,33).
What are the key properties of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-ethylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 170540860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).