2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

C14H8F3N7O2S — CID 167519476

IUPAC2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(C(F)F)n2c(cc3scnc32)c1=O)Nc1ncc(F)cn1
InChIInChI=1S/C14H8F3N7O2S/c15-6-2-18-14(19-3-6)21-9(25)4-23-13(26)7-1-8-11(20-5-27-8)24(7)12(22-23)10(16)17/h1-3,5,10H,4H2,(H,18,19,21,25)
InChIKeyYOQULYLBDTYOLC-UHFFFAOYSA-N
MW395.33 g/mol
LogP1.61
Rot. Bonds4

About 2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 167519476) has the molecular formula C14H8F3N7O2S and a molecular weight of 395.33 g/mol. Its IUPAC name is 2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID167519476
Molecular FormulaC14H8F3N7O2S
Molecular Weight395.33 g/mol
Exact Mass395.04
IUPAC Name2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(C(F)F)n2c(cc3scnc32)c1=O)Nc1ncc(F)cn1
InChIInChI=1S/C14H8F3N7O2S/c15-6-2-18-14(19-3-6)21-9(25)4-23-13(26)7-1-8-11(20-5-27-8)24(7)12(22-23)10(16)17/h1-3,5,10H,4H2,(H,18,19,21,25)
InChIKeyYOQULYLBDTYOLC-UHFFFAOYSA-N
XLogP1.61
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide with MolForge

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Related Compounds

N-cyclopropyl-2-(9-oxo-12-propan-2-yl-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 146308293
N-[(1R,3R)-3-hydroxy-3-methylcyclohexyl]-2-(9-oxo-12-propan-2-yl-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 146308208
2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide
CID 175845400
2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842
2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170369679
2-[6-bromo-5-fluoro-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162732024
2-(2-cyclopropyl-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 172632646
2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170368738
2-[2-cyclopropyl-8-(fluoromethyl)-5-oxopyrido[2,3-d]pyridazin-6-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 176648400
2-[3-[bis(phosphanyl)methyl]-4-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170368340
2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide
CID 162731973
2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371885

Frequently Asked Questions

What is the IUPAC name of 2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (CID 167519476) is 2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is O=C(Cn1nc(C(F)F)n2c(cc3scnc32)c1=O)Nc1ncc(F)cn1.
What is the InChIKey of 2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is YOQULYLBDTYOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N7O2S/c15-6-2-18-14(19-3-6)21-9(25)4-23-13(26)7-1-8-11(20-5-27-8)24(7)12(22-23)10(16)17/h1-3,5,10H,4H2,(H,18,19,21,25).
What are the key properties of 2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 395.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 167519476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).