3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene

C28H29F3N8O — CID 176669153

IUPAC3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESCCn1nc(-c2c(OC)ncnc2C2CC2)c2c1CC1CCC2N1c1ccc(-c2nc(C(F)(F)F)cn2C)cn1
InChIInChI=1S/C28H29F3N8O/c1-4-38-19-11-17-8-9-18(22(19)25(36-38)23-24(15-5-6-15)33-14-34-27(23)40-3)39(17)21-10-7-16(12-32-21)26-35-20(13-37(26)2)28(29,30)31/h7,10,12-15,17-18H,4-6,8-9,11H2,1-3H3
InChIKeyHRILIEOUJSQGTK-UHFFFAOYSA-N
MW550.59 g/mol
LogP5.33
Rot. Bonds6

About 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene

3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (PubChem CID 176669153) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene.

Molecular Properties

Compound Name3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
PubChem CID176669153
Molecular FormulaC28H29F3N8O
Molecular Weight550.59 g/mol
Exact Mass550.24
IUPAC Name3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESCCn1nc(-c2c(OC)ncnc2C2CC2)c2c1CC1CCC2N1c1ccc(-c2nc(C(F)(F)F)cn2C)cn1
InChIInChI=1S/C28H29F3N8O/c1-4-38-19-11-17-8-9-18(22(19)25(36-38)23-24(15-5-6-15)33-14-34-27(23)40-3)39(17)21-10-7-16(12-32-21)26-35-20(13-37(26)2)28(29,30)31/h7,10,12-15,17-18H,4-6,8-9,11H2,1-3H3
InChIKeyHRILIEOUJSQGTK-UHFFFAOYSA-N
XLogP5.33
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The IUPAC name of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (CID 176669153) is 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The canonical SMILES for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene is CCn1nc(-c2c(OC)ncnc2C2CC2)c2c1CC1CCC2N1c1ccc(-c2nc(C(F)(F)F)cn2C)cn1.
What is the InChIKey of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The InChIKey is HRILIEOUJSQGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O/c1-4-38-19-11-17-8-9-18(22(19)25(36-38)23-24(15-5-6-15)33-14-34-27(23)40-3)39(17)21-10-7-16(12-32-21)26-35-20(13-37(26)2)28(29,30)31/h7,10,12-15,17-18H,4-6,8-9,11H2,1-3H3.
What are the key properties of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene has a molecular weight of 550.59 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 176669153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).