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

C27H27F3N8O — CID 176669158

IUPAC3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESCCn1nc(-c2c(OC)ncnc2C2CC2)c2c1CC1CCC2N1c1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1
InChIInChI=1S/C27H27F3N8O/c1-3-37-18-10-16-7-8-17(21(18)24(36-37)22-23(14-4-5-14)33-13-34-26(22)39-2)38(16)20-9-6-15(11-31-20)25-32-12-19(35-25)27(28,29)30/h6,9,11-14,16-17H,3-5,7-8,10H2,1-2H3,(H,32,35)
InChIKeySSQOGAJJJQHWSD-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.32
Rot. Bonds6

About 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (PubChem CID 176669158) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
PubChem CID176669158
Molecular FormulaC27H27F3N8O
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC Name3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESCCn1nc(-c2c(OC)ncnc2C2CC2)c2c1CC1CCC2N1c1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1
InChIInChI=1S/C27H27F3N8O/c1-3-37-18-10-16-7-8-17(21(18)24(36-37)22-23(14-4-5-14)33-13-34-26(22)39-2)38(16)20-9-6-15(11-31-20)25-32-12-19(35-25)27(28,29)30/h6,9,11-14,16-17H,3-5,7-8,10H2,1-2H3,(H,32,35)
InChIKeySSQOGAJJJQHWSD-UHFFFAOYSA-N
XLogP5.32
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (CID 176669158) is 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-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(-c2ncc(C(F)(F)F)[nH]2)cn1.
What is the InChIKey of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The InChIKey is SSQOGAJJJQHWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-3-37-18-10-16-7-8-17(21(18)24(36-37)22-23(14-4-5-14)33-13-34-26(22)39-2)38(16)20-9-6-15(11-31-20)25-32-12-19(35-25)27(28,29)30/h6,9,11-14,16-17H,3-5,7-8,10H2,1-2H3,(H,32,35).
What are the key properties of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[5-(trifluoromethyl)-1H-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-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene has a molecular weight of 536.56 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-ethyl-11-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 176669158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).