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

C28H28ClFN6O4S — CID 53377696

IUPACN-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(C)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C28H28ClFN6O4S/c1-3-25(37)34-41(39,40)24-16-32-36-26(33-23-9-4-17(2)14-22(23)29)21(15-31-27(24)36)28(38)35-12-10-19(11-13-35)18-5-7-20(30)8-6-18/h4-9,14-16,19,33H,3,10-13H2,1-2H3,(H,34,37)
InChIKeyGFDBFZSRTNCHNM-UHFFFAOYSA-N
MW599.09 g/mol
LogP4.81
Rot. Bonds7

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

N-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide (PubChem CID 53377696) has the molecular formula C28H28ClFN6O4S and a molecular weight of 599.09 g/mol. Its IUPAC name is N-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
PubChem CID53377696
Molecular FormulaC28H28ClFN6O4S
Molecular Weight599.09 g/mol
Exact Mass598.16
IUPAC NameN-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(C)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C28H28ClFN6O4S/c1-3-25(37)34-41(39,40)24-16-32-36-26(33-23-9-4-17(2)14-22(23)29)21(15-31-27(24)36)28(38)35-12-10-19(11-13-35)18-5-7-20(30)8-6-18/h4-9,14-16,19,33H,3,10-13H2,1-2H3,(H,34,37)
InChIKeyGFDBFZSRTNCHNM-UHFFFAOYSA-N
XLogP4.81
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.09
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
The IUPAC name of N-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide (CID 53377696) is N-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide.
What is the SMILES notation for N-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
The canonical SMILES for N-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(C)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12.
What is the InChIKey of N-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
The InChIKey is GFDBFZSRTNCHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O4S/c1-3-25(37)34-41(39,40)24-16-32-36-26(33-23-9-4-17(2)14-22(23)29)21(15-31-27(24)36)28(38)35-12-10-19(11-13-35)18-5-7-20(30)8-6-18/h4-9,14-16,19,33H,3,10-13H2,1-2H3,(H,34,37).
What are the key properties of N-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
N-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide has a molecular weight of 599.09 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chloro-4-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide is sourced from PubChem (CID 53377696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).