11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C31H27F3N8O — CID 170973154

IUPAC11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c3ncccc3n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIInChI=1S/C31H27F3N8O/c1-17(2)41-15-23(31(32,33)34)39-28(41)20-8-6-18(7-9-20)14-42-22-5-4-12-35-26(22)21-13-36-27(40-29(21)42)24-25(19-10-11-19)37-16-38-30(24)43-3/h4-9,12-13,15-17,19H,10-11,14H2,1-3H3
InChIKeySWNUCMMUWNJVLZ-UHFFFAOYSA-N
MW584.61 g/mol
LogP6.83
Rot. Bonds7

About 11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 170973154) has the molecular formula C31H27F3N8O and a molecular weight of 584.61 g/mol. Its IUPAC name is 11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID170973154
Molecular FormulaC31H27F3N8O
Molecular Weight584.61 g/mol
Exact Mass584.23
IUPAC Name11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c3ncccc3n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIInChI=1S/C31H27F3N8O/c1-17(2)41-15-23(31(32,33)34)39-28(41)20-8-6-18(7-9-20)14-42-22-5-4-12-35-26(22)21-13-36-27(40-29(21)42)24-25(19-10-11-19)37-16-38-30(24)43-3/h4-9,12-13,15-17,19H,10-11,14H2,1-3H3
InChIKeySWNUCMMUWNJVLZ-UHFFFAOYSA-N
XLogP6.83
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 170973154) is 11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is COc1ncnc(C2CC2)c1-c1ncc2c3ncccc3n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1.
What is the InChIKey of 11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is SWNUCMMUWNJVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O/c1-17(2)41-15-23(31(32,33)34)39-28(41)20-8-6-18(7-9-20)14-42-22-5-4-12-35-26(22)21-13-36-27(40-29(21)42)24-25(19-10-11-19)37-16-38-30(24)43-3/h4-9,12-13,15-17,19H,10-11,14H2,1-3H3.
What are the key properties of 11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 584.61 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 170973154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).