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

C24H25F2N5O3S — CID 170540870

IUPAC1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCn1cc(NC(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccccc23)cn1
InChIInChI=1S/C24H25F2N5O3S/c1-29-15-18(14-27-29)28-23(32)30-12-10-24(11-13-30)16-31(21-5-3-2-4-20(21)24)35(33,34)19-8-6-17(7-9-19)22(25)26/h2-9,14-15,22H,10-13,16H2,1H3,(H,28,32)
InChIKeyBQOGGNRWYGEZGW-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.13
Rot. Bonds4

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

1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (PubChem CID 170540870) has the molecular formula C24H25F2N5O3S and a molecular weight of 501.56 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
PubChem CID170540870
Molecular FormulaC24H25F2N5O3S
Molecular Weight501.56 g/mol
Exact Mass501.16
IUPAC Name1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCn1cc(NC(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccccc23)cn1
InChIInChI=1S/C24H25F2N5O3S/c1-29-15-18(14-27-29)28-23(32)30-12-10-24(11-13-30)16-31(21-5-3-2-4-20(21)24)35(33,34)19-8-6-17(7-9-19)22(25)26/h2-9,14-15,22H,10-13,16H2,1H3,(H,28,32)
InChIKeyBQOGGNRWYGEZGW-UHFFFAOYSA-N
XLogP4.13
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (CID 170540870) is 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is Cn1cc(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-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The InChIKey is BQOGGNRWYGEZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O3S/c1-29-15-18(14-27-29)28-23(32)30-12-10-24(11-13-30)16-31(21-5-3-2-4-20(21)24)35(33,34)19-8-6-17(7-9-19)22(25)26/h2-9,14-15,22H,10-13,16H2,1H3,(H,28,32).
What are the key properties of 1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
1-[4-(difluoromethyl)phenyl]sulfonyl-N-(1-methylpyrazol-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.13, 4 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)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 170540870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).