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

C29H27ClF2N6O4S — CID 53377926

IUPACN-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide
SMILESCc1cc(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(=O)C4CC4)cnn23)c(Cl)cc1F
InChIInChI=1S/C29H27ClF2N6O4S/c1-16-12-24(22(30)13-23(16)32)35-26-21(29(40)37-10-8-18(9-11-37)17-4-6-20(31)7-5-17)14-33-27-25(15-34-38(26)27)43(41,42)36-28(39)19-2-3-19/h4-7,12-15,18-19,35H,2-3,8-11H2,1H3,(H,36,39)
InChIKeySXEQMNRMZZIGAB-UHFFFAOYSA-N
MW629.09 g/mol
LogP4.95
Rot. Bonds7

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

N-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide (PubChem CID 53377926) has the molecular formula C29H27ClF2N6O4S and a molecular weight of 629.09 g/mol. Its IUPAC name is N-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide
PubChem CID53377926
Molecular FormulaC29H27ClF2N6O4S
Molecular Weight629.09 g/mol
Exact Mass628.15
IUPAC NameN-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide
SMILESCc1cc(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(=O)C4CC4)cnn23)c(Cl)cc1F
InChIInChI=1S/C29H27ClF2N6O4S/c1-16-12-24(22(30)13-23(16)32)35-26-21(29(40)37-10-8-18(9-11-37)17-4-6-20(31)7-5-17)14-33-27-25(15-34-38(26)27)43(41,42)36-28(39)19-2-3-19/h4-7,12-15,18-19,35H,2-3,8-11H2,1H3,(H,36,39)
InChIKeySXEQMNRMZZIGAB-UHFFFAOYSA-N
XLogP4.95
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.09
LogP ≤ 54.95
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-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide?
The IUPAC name of N-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide (CID 53377926) is N-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide.
What is the SMILES notation for N-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide?
The canonical SMILES for N-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide is Cc1cc(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(=O)C4CC4)cnn23)c(Cl)cc1F.
What is the InChIKey of N-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide?
The InChIKey is SXEQMNRMZZIGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N6O4S/c1-16-12-24(22(30)13-23(16)32)35-26-21(29(40)37-10-8-18(9-11-37)17-4-6-20(31)7-5-17)14-33-27-25(15-34-38(26)27)43(41,42)36-28(39)19-2-3-19/h4-7,12-15,18-19,35H,2-3,8-11H2,1H3,(H,36,39).
What are the key properties of N-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide?
N-[7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide has a molecular weight of 629.09 g/mol, XLogP of 4.95, 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-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide is sourced from PubChem (CID 53377926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).