2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C27H25F5N8O2 — CID 162378545

About 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 162378545) has the molecular formula C27H25F5N8O2 and a molecular weight of 588.54 g/mol. Its IUPAC name is 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• PubChem CID: 162378545
• Molecular Formula: C27H25F5N8O2
• Molecular Weight: 588.54 g/mol
• Exact Mass: 588.20
• IUPAC Name: 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• SMILES: CCn1cc(C(F)(F)F)nc1-c1ccc([C@H](C)N2C(=O)CCn3nc(-c4c(OC(F)F)ncnc4C4CC4)nc32)cc1
• InChI: InChI=1S/C27H25F5N8O2/c1-3-38-12-18(27(30,31)32)35-23(38)17-8-4-15(5-9-17)14(2)40-19(41)10-11-39-26(40)36-22(37-39)20-21(16-6-7-16)33-13-34-24(20)42-25(28)29/h4-5,8-9,12-14,16,25H,3,6-7,10-11H2,1-2H3/t14-/m0/s1
• InChIKey: QIOYQOFGRDYHMV-AWEZNQCLSA-N
• XLogP: 5.61
• TPSA: 103.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The IUPAC name of 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 162378545) is 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

What is the SMILES notation for 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The canonical SMILES for 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCn1cc(C(F)(F)F)nc1-c1ccc([C@H](C)N2C(=O)CCn3nc(-c4c(OC(F)F)ncnc4C4CC4)nc32)cc1.

What is the InChIKey of 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The InChIKey is QIOYQOFGRDYHMV-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H25F5N8O2/c1-3-38-12-18(27(30,31)32)35-23(38)17-8-4-15(5-9-17)14(2)40-19(41)10-11-39-26(40)36-22(37-39)20-21(16-6-7-16)33-13-34-24(20)42-25(28)29/h4-5,8-9,12-14,16,25H,3,6-7,10-11H2,1-2H3/t14-/m0/s1.

What are the key properties of 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 588.54 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 162378545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).