2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C25H18F6N8O2 — CID 162378123

IUPAC2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccn3nc(-c4c(OC(F)F)ncnc4C4CC4)nc23)cc1F
InChIInChI=1S/C25H18F6N8O2/c1-37-10-16(25(29,30)31)34-21(37)14-5-2-12(8-15(14)26)9-38-17(40)6-7-39-24(38)35-20(36-39)18-19(13-3-4-13)32-11-33-22(18)41-23(27)28/h2,5-8,10-11,13,23H,3-4,9H2,1H3
InChIKeyLXYZRZICDJAATB-UHFFFAOYSA-N
MW576.46 g/mol
LogP4.43
Rot. Bonds7

About 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 162378123) has the molecular formula C25H18F6N8O2 and a molecular weight of 576.46 g/mol. Its IUPAC name is 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID162378123
Molecular FormulaC25H18F6N8O2
Molecular Weight576.46 g/mol
Exact Mass576.15
IUPAC Name2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccn3nc(-c4c(OC(F)F)ncnc4C4CC4)nc23)cc1F
InChIInChI=1S/C25H18F6N8O2/c1-37-10-16(25(29,30)31)34-21(37)14-5-2-12(8-15(14)26)9-38-17(40)6-7-39-24(38)35-20(36-39)18-19(13-3-4-13)32-11-33-22(18)41-23(27)28/h2,5-8,10-11,13,23H,3-4,9H2,1H3
InChIKeyLXYZRZICDJAATB-UHFFFAOYSA-N
XLogP4.43
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one with MolForge

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Related Compounds

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrrolo[2,1-f][1,2,4]triazine
CID 172584012
7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,4-dimethylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 165400926
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dimethyl-7H-pteridin-6-one
CID 165400903
7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]-3-fluorophenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one
CID 175612093
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[6-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 170095696
7-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one
CID 175613423
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidine
CID 164881451
2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one
CID 175612541
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
CID 172584334
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethoxy)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172586423
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5-methyl-6,7-dihydropteridine
CID 175998678
2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 164881325

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 162378123) is 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[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-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccn3nc(-c4c(OC(F)F)ncnc4C4CC4)nc23)cc1F.
What is the InChIKey of 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is LXYZRZICDJAATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N8O2/c1-37-10-16(25(29,30)31)34-21(37)14-5-2-12(8-15(14)26)9-38-17(40)6-7-39-24(38)35-20(36-39)18-19(13-3-4-13)32-11-33-22(18)41-23(27)28/h2,5-8,10-11,13,23H,3-4,9H2,1H3.
What are the key properties of 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 576.46 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 162378123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).