2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C27H25F5N8O3 — CID 162378352

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ncnc(C2CC2)c1-c1nc2n(n1)CCC(=O)N2C(C)c1ccc(-n2nc(C(F)(F)F)cc2OCC(F)F)cc1
InChIInChI=1S/C27H25F5N8O3/c1-14(15-5-7-17(8-6-15)40-21(43-12-19(28)29)11-18(36-40)27(30,31)32)39-20(41)9-10-38-26(39)35-24(37-38)22-23(16-3-4-16)33-13-34-25(22)42-2/h5-8,11,13-14,16,19H,3-4,9-10,12H2,1-2H3
InChIKeyXXLNIKANWFHAKZ-UHFFFAOYSA-N
MW604.54 g/mol
LogP4.97
Rot. Bonds9

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 162378352) has the molecular formula C27H25F5N8O3 and a molecular weight of 604.54 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID162378352
Molecular FormulaC27H25F5N8O3
Molecular Weight604.54 g/mol
Exact Mass604.20
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ncnc(C2CC2)c1-c1nc2n(n1)CCC(=O)N2C(C)c1ccc(-n2nc(C(F)(F)F)cc2OCC(F)F)cc1
InChIInChI=1S/C27H25F5N8O3/c1-14(15-5-7-17(8-6-15)40-21(43-12-19(28)29)11-18(36-40)27(30,31)32)39-20(41)9-10-38-26(39)35-24(37-38)22-23(16-3-4-16)33-13-34-25(22)42-2/h5-8,11,13-14,16,19H,3-4,9-10,12H2,1-2H3
InChIKeyXXLNIKANWFHAKZ-UHFFFAOYSA-N
XLogP4.97
TPSA113.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 162378352) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-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-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is COc1ncnc(C2CC2)c1-c1nc2n(n1)CCC(=O)N2C(C)c1ccc(-n2nc(C(F)(F)F)cc2OCC(F)F)cc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is XXLNIKANWFHAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N8O3/c1-14(15-5-7-17(8-6-15)40-21(43-12-19(28)29)11-18(36-40)27(30,31)32)39-20(41)9-10-38-26(39)35-24(37-38)22-23(16-3-4-16)33-13-34-25(22)42-2/h5-8,11,13-14,16,19H,3-4,9-10,12H2,1-2H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 604.54 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 162378352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).