6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

C28H24F4N8O — CID 175504328

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCOc1ncnc(C2CC2)c1-c1nc2c3c(nn(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4F)c3n1)CCC2
InChIInChI=1S/C28H24F4N8O/c1-39-12-20(28(30,31)32)36-25(39)15-8-9-16(17(29)10-15)11-40-26-21-18(4-3-5-19(21)38-40)35-24(37-26)22-23(14-6-7-14)33-13-34-27(22)41-2/h8-10,12-14H,3-7,11H2,1-2H3
InChIKeyGDTLNJZBYCRKSF-UHFFFAOYSA-N
MW564.55 g/mol
LogP5.26
Rot. Bonds6

About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (PubChem CID 175504328) has the molecular formula C28H24F4N8O and a molecular weight of 564.55 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
PubChem CID175504328
Molecular FormulaC28H24F4N8O
Molecular Weight564.55 g/mol
Exact Mass564.20
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCOc1ncnc(C2CC2)c1-c1nc2c3c(nn(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4F)c3n1)CCC2
InChIInChI=1S/C28H24F4N8O/c1-39-12-20(28(30,31)32)36-25(39)15-8-9-16(17(29)10-15)11-40-26-21-18(4-3-5-19(21)38-40)35-24(37-26)22-23(14-6-7-14)33-13-34-27(22)41-2/h8-10,12-14H,3-7,11H2,1-2H3
InChIKeyGDTLNJZBYCRKSF-UHFFFAOYSA-N
XLogP5.26
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (CID 175504328) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is COc1ncnc(C2CC2)c1-c1nc2c3c(nn(Cc4ccc(-c5nc(C(F)(F)F)cn5C)cc4F)c3n1)CCC2.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The InChIKey is GDTLNJZBYCRKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N8O/c1-39-12-20(28(30,31)32)36-25(39)15-8-9-16(17(29)10-15)11-40-26-21-18(4-3-5-19(21)38-40)35-24(37-26)22-23(14-6-7-14)33-13-34-27(22)41-2/h8-10,12-14H,3-7,11H2,1-2H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene has a molecular weight of 564.55 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is sourced from PubChem (CID 175504328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).