3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C34H29F11N6O4 — CID 142362592

IUPAC3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC.COCc1cc(OC(F)(F)F)ccc1-c1cnc2ncc(C(C)(F)F)n2c1.COc1cc(OC(F)(F)F)ccc1-c1ccn2ncc(C(F)(F)F)c2n1
InChIInChI=1S/C17H14F5N3O2.C15H9F6N3O2.C2H6/c1-16(18,19)14-7-24-15-23-6-11(8-25(14)15)13-4-3-12(27-17(20,21)22)5-10(13)9-26-2;1-25-12-6-8(26-15(19,20)21)2-3-9(12)11-4-5-24-13(23-11)10(7-22-24)14(16,17)18;1-2/h3-8H,9H2,1-2H3;2-7H,1H3;1-2H3
InChIKeyCKKYFMJVNDETOS-UHFFFAOYSA-N
MW794.62 g/mol
LogP9.90
Rot. Bonds8

About 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 142362592) has the molecular formula C34H29F11N6O4 and a molecular weight of 794.62 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID142362592
Molecular FormulaC34H29F11N6O4
Molecular Weight794.62 g/mol
Exact Mass794.21
IUPAC Name3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC.COCc1cc(OC(F)(F)F)ccc1-c1cnc2ncc(C(C)(F)F)n2c1.COc1cc(OC(F)(F)F)ccc1-c1ccn2ncc(C(F)(F)F)c2n1
InChIInChI=1S/C17H14F5N3O2.C15H9F6N3O2.C2H6/c1-16(18,19)14-7-24-15-23-6-11(8-25(14)15)13-4-3-12(27-17(20,21)22)5-10(13)9-26-2;1-25-12-6-8(26-15(19,20)21)2-3-9(12)11-4-5-24-13(23-11)10(7-22-24)14(16,17)18;1-2/h3-8H,9H2,1-2H3;2-7H,1H3;1-2H3
InChIKeyCKKYFMJVNDETOS-UHFFFAOYSA-N
XLogP9.90
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.62
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 134543915
3-(1,1-difluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 142362630
3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile
CID 142362297
3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole
CID 142449969
3-[ethoxy(difluoro)methyl]-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 147934128
5-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3,6-trimethylpyrrolo[3,2-b]pyridine
CID 143015150
ethane;3-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
CID 142362542
3-(1-fluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 158123234
6-(1,1-difluoroethyl)-3-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyrimidine-8-carbonitrile
CID 158390338
2,3-dimethyl-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine
CID 142362621
1-[3-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,2-bis(3,4,5-trimethoxyphenyl)-2-[3-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]hydrazine
CID 90933201
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 142362592) is 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CC.COCc1cc(OC(F)(F)F)ccc1-c1cnc2ncc(C(C)(F)F)n2c1.COc1cc(OC(F)(F)F)ccc1-c1ccn2ncc(C(F)(F)F)c2n1.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is CKKYFMJVNDETOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O2.C15H9F6N3O2.C2H6/c1-16(18,19)14-7-24-15-23-6-11(8-25(14)15)13-4-3-12(27-17(20,21)22)5-10(13)9-26-2;1-25-12-6-8(26-15(19,20)21)2-3-9(12)11-4-5-24-13(23-11)10(7-22-24)14(16,17)18;1-2/h3-8H,9H2,1-2H3;2-7H,1H3;1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 794.62 g/mol, XLogP of 9.90, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 142362592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).