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

C25H27F2N5O3S — CID 170540688

IUPAC1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESO=C(NCCn1cccn1)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(C(F)F)cc1)c1ccccc12
InChIInChI=1S/C25H27F2N5O3S/c26-23(27)19-6-8-20(9-7-19)36(34,35)32-18-25(21-4-1-2-5-22(21)32)10-15-30(16-11-25)24(33)28-13-17-31-14-3-12-29-31/h1-9,12,14,23H,10-11,13,15-18H2,(H,28,33)
InChIKeyPQAXTWVPCBICRK-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.77
Rot. Bonds6

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

1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (PubChem CID 170540688) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
PubChem CID170540688
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESO=C(NCCn1cccn1)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(C(F)F)cc1)c1ccccc12
InChIInChI=1S/C25H27F2N5O3S/c26-23(27)19-6-8-20(9-7-19)36(34,35)32-18-25(21-4-1-2-5-22(21)32)10-15-30(16-11-25)24(33)28-13-17-31-14-3-12-29-31/h1-9,12,14,23H,10-11,13,15-18H2,(H,28,33)
InChIKeyPQAXTWVPCBICRK-UHFFFAOYSA-N
XLogP3.77
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.77
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-(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
6-fluoro-1-(phenylsulfonyl)-3-(1-(2-(piperazin-1-yl)ethyl)-1H-pyrazol-4-yl)-1H-indole
CID 118060095
1-(2-(4-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-pyrazol-1-yl)ethyl)urea
CID 118060594
1-(2-(4-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-pyrazol-1-yl)ethyl)imidazolidin-2-one
CID 118060654
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
2-[5-fluoro-2-(2-methylpyrazol-3-yl)indol-1-yl]-N-[[5-(4-sulfamoylphenyl)-2-pyridinyl]methyl]acetamide
CID 121272699
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (CID 170540688) is 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is O=C(NCCn1cccn1)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(C(F)F)cc1)c1ccccc12.
What is the InChIKey of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The InChIKey is PQAXTWVPCBICRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c26-23(27)19-6-8-20(9-7-19)36(34,35)32-18-25(21-4-1-2-5-22(21)32)10-15-30(16-11-25)24(33)28-13-17-31-14-3-12-29-31/h1-9,12,14,23H,10-11,13,15-18H2,(H,28,33).
What are the key properties of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
1-[4-(difluoromethyl)phenyl]sulfonyl-N-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 3.77, 6 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-(2-pyrazol-1-ylethyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 170540688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).