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

C30H29F3N8O — CID 166107127

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-propan-2-yl-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(C)C)cc4)c3n1)CCC2
InChIInChI=1S/C30H29F3N8O/c1-16(2)40-14-22(30(31,32)33)37-27(40)19-9-7-17(8-10-19)13-41-28-23-20(5-4-6-21(23)39-41)36-26(38-28)24-25(18-11-12-18)34-15-35-29(24)42-3/h7-10,14-16,18H,4-6,11-13H2,1-3H3
InChIKeyDSFAGUSVJPRJDI-UHFFFAOYSA-N
MW574.61 g/mol
LogP6.17
Rot. Bonds7

About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-propan-2-yl-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-[[4-[1-propan-2-yl-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 166107127) has the molecular formula C30H29F3N8O and a molecular weight of 574.61 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-propan-2-yl-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-[[4-[1-propan-2-yl-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 CID166107127
Molecular FormulaC30H29F3N8O
Molecular Weight574.61 g/mol
Exact Mass574.24
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-propan-2-yl-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(C)C)cc4)c3n1)CCC2
InChIInChI=1S/C30H29F3N8O/c1-16(2)40-14-22(30(31,32)33)37-27(40)19-9-7-17(8-10-19)13-41-28-23-20(5-4-6-21(23)39-41)36-26(38-28)24-25(18-11-12-18)34-15-35-29(24)42-3/h7-10,14-16,18H,4-6,11-13H2,1-3H3
InChIKeyDSFAGUSVJPRJDI-UHFFFAOYSA-N
XLogP6.17
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-propan-2-yl-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-[[4-[1-propan-2-yl-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-[[4-[1-propan-2-yl-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 166107127) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-propan-2-yl-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-[[4-[1-propan-2-yl-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-[[4-[1-propan-2-yl-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(C)C)cc4)c3n1)CCC2.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-propan-2-yl-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 DSFAGUSVJPRJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O/c1-16(2)40-14-22(30(31,32)33)37-27(40)19-9-7-17(8-10-19)13-41-28-23-20(5-4-6-21(23)39-41)36-26(38-28)24-25(18-11-12-18)34-15-35-29(24)42-3/h7-10,14-16,18H,4-6,11-13H2,1-3H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-propan-2-yl-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-[[4-[1-propan-2-yl-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 574.61 g/mol, XLogP of 6.17, 7 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-[[4-[1-propan-2-yl-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 166107127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).