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

C25H27F2N5O3S — CID 170540817

IUPAC1-[4-(difluoromethyl)phenyl]sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCn1cc(CNC(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccccc23)cn1
InChIInChI=1S/C25H27F2N5O3S/c1-30-16-18(15-29-30)14-28-24(33)31-12-10-25(11-13-31)17-32(22-5-3-2-4-21(22)25)36(34,35)20-8-6-19(7-9-20)23(26)27/h2-9,15-16,23H,10-14,17H2,1H3,(H,28,33)
InChIKeyJIZKORLGYLMUMM-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.81
Rot. Bonds5

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

1-[4-(difluoromethyl)phenyl]sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (PubChem CID 170540817) 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-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
PubChem CID170540817
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name1-[4-(difluoromethyl)phenyl]sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCn1cc(CNC(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccccc23)cn1
InChIInChI=1S/C25H27F2N5O3S/c1-30-16-18(15-29-30)14-28-24(33)31-12-10-25(11-13-31)17-32(22-5-3-2-4-21(22)25)36(34,35)20-8-6-19(7-9-20)23(26)27/h2-9,15-16,23H,10-14,17H2,1H3,(H,28,33)
InChIKeyJIZKORLGYLMUMM-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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
1-(1-Ethylpyrazol-3-yl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145410
1-acetyl-N-[3-(1-methylpyrazol-4-yl)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 168270144
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
3-(4-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-pyrazol-1-yl)-N-methylazetidine-1-carboxamide
CID 118060711
4-(4-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-pyrazol-1-yl)piperidine-1-carboxamide
CID 118064592
N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[4-(trifluoromethyl)pyridin-3-yl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 122545324
N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)pyridin-4-yl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 122545344
4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 123707804
N-[(4-sulfamoylphenyl)methyl]-5-[3-(trifluoromethyl)pyridin-4-yl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 134549010
N-[(4-sulfamoylphenyl)methyl]-5-[4-(trifluoromethyl)pyridin-3-yl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 134549019

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (CID 170540817) is 1-[4-(difluoromethyl)phenyl]sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is Cn1cc(CNC(=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-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The InChIKey is JIZKORLGYLMUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-30-16-18(15-29-30)14-28-24(33)31-12-10-25(11-13-31)17-32(22-5-3-2-4-21(22)25)36(34,35)20-8-6-19(7-9-20)23(26)27/h2-9,15-16,23H,10-14,17H2,1H3,(H,28,33).
What are the key properties of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
1-[4-(difluoromethyl)phenyl]sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 3.81, 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-methylpyrazol-4-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 170540817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).