3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C28H30FN5O2S — CID 139234018

IUPAC3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCSc1nn2c(c1C(=O)NC1CCCCC1)NC(C)=C(C(=O)Nc1ccc(F)cc1)C2c1ccccc1
InChIInChI=1S/C28H30FN5O2S/c1-17-22(26(35)32-21-15-13-19(29)14-16-21)24(18-9-5-3-6-10-18)34-25(30-17)23(28(33-34)37-2)27(36)31-20-11-7-4-8-12-20/h3,5-6,9-10,13-16,20,24,30H,4,7-8,11-12H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyGDCIBBCZLHMLDL-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.73
Rot. Bonds6

About 3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 139234018) has the molecular formula C28H30FN5O2S and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID139234018
Molecular FormulaC28H30FN5O2S
Molecular Weight519.65 g/mol
Exact Mass519.21
IUPAC Name3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCSc1nn2c(c1C(=O)NC1CCCCC1)NC(C)=C(C(=O)Nc1ccc(F)cc1)C2c1ccccc1
InChIInChI=1S/C28H30FN5O2S/c1-17-22(26(35)32-21-15-13-19(29)14-16-21)24(18-9-5-3-6-10-18)34-25(30-17)23(28(33-34)37-2)27(36)31-20-11-7-4-8-12-20/h3,5-6,9-10,13-16,20,24,30H,4,7-8,11-12H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyGDCIBBCZLHMLDL-UHFFFAOYSA-N
XLogP5.73
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 139234007
3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 135551160
(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762442
(7S)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136768197
5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4602449
(7R)-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1265888
N-(4-fluorophenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4686993
N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 155811313
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610760
(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343044
N-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17121269
6-N-cyclopentyl-2-N-(4-fluorophenyl)pyridine-2,6-dicarboxamide
CID 109095033

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 139234018) is 3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CSc1nn2c(c1C(=O)NC1CCCCC1)NC(C)=C(C(=O)Nc1ccc(F)cc1)C2c1ccccc1.
What is the InChIKey of 3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is GDCIBBCZLHMLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-17-22(26(35)32-21-15-13-19(29)14-16-21)24(18-9-5-3-6-10-18)34-25(30-17)23(28(33-34)37-2)27(36)31-20-11-7-4-8-12-20/h3,5-6,9-10,13-16,20,24,30H,4,7-8,11-12H2,1-2H3,(H,31,36)(H,32,35).
What are the key properties of 3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 519.65 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexyl-6-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 139234018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).