N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide

C28H27ClFN7O4S — CID 53377927

IUPACN-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CC4(C3)CN(c3ccc(F)cc3)C4)cnc12
InChIInChI=1S/C28H27ClFN7O4S/c1-3-24(38)34-42(40,41)23-12-32-37-25(33-22-10-17(2)4-9-21(22)29)20(11-31-26(23)37)27(39)36-15-28(16-36)13-35(14-28)19-7-5-18(30)6-8-19/h4-12,33H,3,13-16H2,1-2H3,(H,34,38)
InChIKeyITBLEDBSNPAWQC-UHFFFAOYSA-N
MW612.09 g/mol
LogP3.75
Rot. Bonds7

About N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide

N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide (PubChem CID 53377927) has the molecular formula C28H27ClFN7O4S and a molecular weight of 612.09 g/mol. Its IUPAC name is N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
PubChem CID53377927
Molecular FormulaC28H27ClFN7O4S
Molecular Weight612.09 g/mol
Exact Mass611.15
IUPAC NameN-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CC4(C3)CN(c3ccc(F)cc3)C4)cnc12
InChIInChI=1S/C28H27ClFN7O4S/c1-3-24(38)34-42(40,41)23-12-32-37-25(33-22-10-17(2)4-9-21(22)29)20(11-31-26(23)37)27(39)36-15-28(16-36)13-35(14-28)19-7-5-18(30)6-8-19/h4-12,33H,3,13-16H2,1-2H3,(H,34,38)
InChIKeyITBLEDBSNPAWQC-UHFFFAOYSA-N
XLogP3.75
TPSA129.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.09
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
The IUPAC name of N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide (CID 53377927) is N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide.
What is the SMILES notation for N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
The canonical SMILES for N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CC4(C3)CN(c3ccc(F)cc3)C4)cnc12.
What is the InChIKey of N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
The InChIKey is ITBLEDBSNPAWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O4S/c1-3-24(38)34-42(40,41)23-12-32-37-25(33-22-10-17(2)4-9-21(22)29)20(11-31-26(23)37)27(39)36-15-28(16-36)13-35(14-28)19-7-5-18(30)6-8-19/h4-12,33H,3,13-16H2,1-2H3,(H,34,38).
What are the key properties of N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?
N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide has a molecular weight of 612.09 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide is sourced from PubChem (CID 53377927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).