2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate

C20H15F5N4O2S — CID 145075320

IUPAC2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate
SMILESCCS(=O)c1cc(-c2cc(F)cc(F)c2)cnc1-c1cn2cnc(C(F)(F)F)cc2n1.O
InChIInChI=1S/C20H13F5N4OS.H2O/c1-2-31(30)16-5-12(11-3-13(21)6-14(22)4-11)8-26-19(16)15-9-29-10-27-17(20(23,24)25)7-18(29)28-15;/h3-10H,2H2,1H3;1H2
InChIKeyBRICABXUJXXWEB-UHFFFAOYSA-N
MW470.42 g/mol
LogP4.06
Rot. Bonds4

About 2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate

2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate (PubChem CID 145075320) has the molecular formula C20H15F5N4O2S and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate.

Molecular Properties

Compound Name2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate
PubChem CID145075320
Molecular FormulaC20H15F5N4O2S
Molecular Weight470.42 g/mol
Exact Mass470.08
IUPAC Name2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate
SMILESCCS(=O)c1cc(-c2cc(F)cc(F)c2)cnc1-c1cn2cnc(C(F)(F)F)cc2n1.O
InChIInChI=1S/C20H13F5N4OS.H2O/c1-2-31(30)16-5-12(11-3-13(21)6-14(22)4-11)8-26-19(16)15-9-29-10-27-17(20(23,24)25)7-18(29)28-15;/h3-10H,2H2,1H3;1H2
InChIKeyBRICABXUJXXWEB-UHFFFAOYSA-N
XLogP4.06
TPSA91.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-ethylsulfinyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 166978597
3-ethylsulfinyl-2-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]quinoline
CID 145113536
2-[3-ethylsulfanyl-5-(3-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 146383944
2-[3-ethylsulfonyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 142468729
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 146589669
5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid
CID 121329357
2-(3-ethylsulfanyl-5-methoxy-2-pyridinyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 166978580
2-[[5-(ethylsulfonimidoyl)-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile
CID 146467202
2-[6-ethylsulfinyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidine;hydrate
CID 145113534
N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]pyrazol-5-yl]-2,2,2-trifluoroacetamide
CID 169180037
2-(4-tert-butyl-2-ethylsulfonylphenyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 155076701
ethyl 4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]pyrazole-5-carboxylate
CID 169180020

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate?
The IUPAC name of 2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate (CID 145075320) is 2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate.
What is the SMILES notation for 2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate?
The canonical SMILES for 2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate is CCS(=O)c1cc(-c2cc(F)cc(F)c2)cnc1-c1cn2cnc(C(F)(F)F)cc2n1.O.
What is the InChIKey of 2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate?
The InChIKey is BRICABXUJXXWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N4OS.H2O/c1-2-31(30)16-5-12(11-3-13(21)6-14(22)4-11)8-26-19(16)15-9-29-10-27-17(20(23,24)25)7-18(29)28-15;/h3-10H,2H2,1H3;1H2.
What are the key properties of 2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate?
2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate has a molecular weight of 470.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluorophenyl)-3-ethylsulfinyl-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine;hydrate is sourced from PubChem (CID 145075320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).