N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide

C26H23F3N6O4S — CID 53377924

IUPACN-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(F)ccc3F)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C26H23F3N6O4S/c1-15(36)33-40(38,39)23-14-31-35-24(32-22-12-19(28)6-7-21(22)29)20(13-30-25(23)35)26(37)34-10-8-17(9-11-34)16-2-4-18(27)5-3-16/h2-7,12-14,17,32H,8-11H2,1H3,(H,33,36)
InChIKeyHNJDWVGCHDOSAQ-UHFFFAOYSA-N
MW572.57 g/mol
LogP3.73
Rot. Bonds6

About N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide

N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide (PubChem CID 53377924) has the molecular formula C26H23F3N6O4S and a molecular weight of 572.57 g/mol. Its IUPAC name is N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide.

Molecular Properties

Compound NameN-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide
PubChem CID53377924
Molecular FormulaC26H23F3N6O4S
Molecular Weight572.57 g/mol
Exact Mass572.15
IUPAC NameN-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(F)ccc3F)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C26H23F3N6O4S/c1-15(36)33-40(38,39)23-14-31-35-24(32-22-12-19(28)6-7-21(22)29)20(13-30-25(23)35)26(37)34-10-8-17(9-11-34)16-2-4-18(27)5-3-16/h2-7,12-14,17,32H,8-11H2,1H3,(H,33,36)
InChIKeyHNJDWVGCHDOSAQ-UHFFFAOYSA-N
XLogP3.73
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide?
The IUPAC name of N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide (CID 53377924) is N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide.
What is the SMILES notation for N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide?
The canonical SMILES for N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(F)ccc3F)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12.
What is the InChIKey of N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide?
The InChIKey is HNJDWVGCHDOSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O4S/c1-15(36)33-40(38,39)23-14-31-35-24(32-22-12-19(28)6-7-21(22)29)20(13-30-25(23)35)26(37)34-10-8-17(9-11-34)16-2-4-18(27)5-3-16/h2-7,12-14,17,32H,8-11H2,1H3,(H,33,36).
What are the key properties of N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide?
N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide has a molecular weight of 572.57 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide is sourced from PubChem (CID 53377924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).