1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide

C26H20F3N5O3S — CID 25014236

IUPAC1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide
SMILESCn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ncccc5C(F)(F)F)cc4c(=O)c3c2)cn1
InChIInChI=1S/C26H20F3N5O3S/c1-34-14-19(12-32-34)18-10-21-23(31-11-18)7-6-17-5-4-16(9-20(17)25(21)35)15-38(36,37)33-13-24-22(26(27,28)29)3-2-8-30-24/h2-12,14,33H,13,15H2,1H3
InChIKeyBLOJIYPCYSSTFD-UHFFFAOYSA-N
MW539.54 g/mol
LogP4.18
Rot. Bonds6

About 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide

1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide (PubChem CID 25014236) has the molecular formula C26H20F3N5O3S and a molecular weight of 539.54 g/mol. Its IUPAC name is 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide
PubChem CID25014236
Molecular FormulaC26H20F3N5O3S
Molecular Weight539.54 g/mol
Exact Mass539.12
IUPAC Name1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide
SMILESCn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ncccc5C(F)(F)F)cc4c(=O)c3c2)cn1
InChIInChI=1S/C26H20F3N5O3S/c1-34-14-19(12-32-34)18-10-21-23(31-11-18)7-6-17-5-4-16(9-20(17)25(21)35)15-38(36,37)33-13-24-22(26(27,28)29)3-2-8-30-24/h2-12,14,33H,13,15H2,1H3
InChIKeyBLOJIYPCYSSTFD-UHFFFAOYSA-N
XLogP4.18
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[(3-fluoro-2-pyridinyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 25013688
1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide
CID 71602069
1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,3-thiazol-5-ylmethyl)methanesulfonamide
CID 25011895
1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]methanesulfonamide
CID 25012394
N-(2,3-dihydro-1H-triazol-4-ylmethyl)-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 90243858
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 25012065
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 25012226
1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(piperidin-2-ylmethyl)methanesulfonamide
CID 71602070
5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 67411861
14-[(1R)-2,2-difluoro-1-hydroxyethyl]-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
CID 67411526
1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide
CID 89299786
1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide
CID 89299172

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide?
The IUPAC name of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide (CID 25014236) is 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide.
What is the SMILES notation for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide?
The canonical SMILES for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide is Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ncccc5C(F)(F)F)cc4c(=O)c3c2)cn1.
What is the InChIKey of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide?
The InChIKey is BLOJIYPCYSSTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3S/c1-34-14-19(12-32-34)18-10-21-23(31-11-18)7-6-17-5-4-16(9-20(17)25(21)35)15-38(36,37)33-13-24-22(26(27,28)29)3-2-8-30-24/h2-12,14,33H,13,15H2,1H3.
What are the key properties of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide?
1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide has a molecular weight of 539.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]methanesulfonamide is sourced from PubChem (CID 25014236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).