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

C27H25Cl2FN6O4S — CID 53377697

IUPACN-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(Cl)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C27H25Cl2FN6O4S/c1-2-24(37)34-41(39,40)23-15-32-36-25(33-22-8-5-18(28)13-21(22)29)20(14-31-26(23)36)27(38)35-11-9-17(10-12-35)16-3-6-19(30)7-4-16/h3-8,13-15,17,33H,2,9-12H2,1H3,(H,34,37)
InChIKeyYFGIBQRFGIQSRF-UHFFFAOYSA-N
MW619.51 g/mol
LogP5.15
Rot. Bonds7

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

N-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide (PubChem CID 53377697) has the molecular formula C27H25Cl2FN6O4S and a molecular weight of 619.51 g/mol. Its IUPAC name is N-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
PubChem CID53377697
Molecular FormulaC27H25Cl2FN6O4S
Molecular Weight619.51 g/mol
Exact Mass618.10
IUPAC NameN-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(Cl)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C27H25Cl2FN6O4S/c1-2-24(37)34-41(39,40)23-15-32-36-25(33-22-8-5-18(28)13-21(22)29)20(14-31-26(23)36)27(38)35-11-9-17(10-12-35)16-3-6-19(30)7-4-16/h3-8,13-15,17,33H,2,9-12H2,1H3,(H,34,37)
InChIKeyYFGIBQRFGIQSRF-UHFFFAOYSA-N
XLogP5.15
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
The IUPAC name of N-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide (CID 53377697) is N-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide.
What is the SMILES notation for N-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
The canonical SMILES for N-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(Cl)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12.
What is the InChIKey of N-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
The InChIKey is YFGIBQRFGIQSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN6O4S/c1-2-24(37)34-41(39,40)23-15-32-36-25(33-22-8-5-18(28)13-21(22)29)20(14-31-26(23)36)27(38)35-11-9-17(10-12-35)16-3-6-19(30)7-4-16/h3-8,13-15,17,33H,2,9-12H2,1H3,(H,34,37).
What are the key properties of N-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
N-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide has a molecular weight of 619.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide is sourced from PubChem (CID 53377697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).