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

C27H25F3N6O4S — CID 53377925

IUPACN-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(F)ccc3F)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C27H25F3N6O4S/c1-2-24(37)34-41(39,40)23-15-32-36-25(33-22-13-19(29)7-8-21(22)30)20(14-31-26(23)36)27(38)35-11-9-17(10-12-35)16-3-5-18(28)6-4-16/h3-8,13-15,17,33H,2,9-12H2,1H3,(H,34,37)
InChIKeySLNUZAWMGXRSNS-UHFFFAOYSA-N
MW586.60 g/mol
LogP4.12
Rot. Bonds7

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

N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide (PubChem CID 53377925) has the molecular formula C27H25F3N6O4S and a molecular weight of 586.60 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]sulfonylpropanamide.

Molecular Properties

Compound NameN-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
PubChem CID53377925
Molecular FormulaC27H25F3N6O4S
Molecular Weight586.60 g/mol
Exact Mass586.16
IUPAC NameN-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(F)ccc3F)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C27H25F3N6O4S/c1-2-24(37)34-41(39,40)23-15-32-36-25(33-22-13-19(29)7-8-21(22)30)20(14-31-26(23)36)27(38)35-11-9-17(10-12-35)16-3-5-18(28)6-4-16/h3-8,13-15,17,33H,2,9-12H2,1H3,(H,34,37)
InChIKeySLNUZAWMGXRSNS-UHFFFAOYSA-N
XLogP4.12
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 54.12
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]sulfonylpropanamide?
The IUPAC name of N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide (CID 53377925) is N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide.
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]sulfonylpropanamide?
The canonical SMILES for N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide is CCC(=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]sulfonylpropanamide?
The InChIKey is SLNUZAWMGXRSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O4S/c1-2-24(37)34-41(39,40)23-15-32-36-25(33-22-13-19(29)7-8-21(22)30)20(14-31-26(23)36)27(38)35-11-9-17(10-12-35)16-3-5-18(28)6-4-16/h3-8,13-15,17,33H,2,9-12H2,1H3,(H,34,37).
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]sulfonylpropanamide?
N-[7-(2,5-difluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide has a molecular weight of 586.60 g/mol, XLogP of 4.12, 7 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]sulfonylpropanamide is sourced from PubChem (CID 53377925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).