2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine

C20H17F5N4O3S — CID 159601668

IUPAC2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine
SMILESC#CC(C)(C)Oc1cnc(-c2cn3cnc(C(F)(F)C(F)(F)F)cc3n2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C20H17F5N4O3S/c1-5-18(3,4)32-12-7-14(33(30,31)6-2)17(26-9-12)13-10-29-11-27-15(8-16(29)28-13)19(21,22)20(23,24)25/h1,7-11H,6H2,2-4H3
InChIKeyMLODQSKJGDKFAP-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.03
Rot. Bonds6

About 2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine

2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine (PubChem CID 159601668) has the molecular formula C20H17F5N4O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine
PubChem CID159601668
Molecular FormulaC20H17F5N4O3S
Molecular Weight488.44 g/mol
Exact Mass488.09
IUPAC Name2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine
SMILESC#CC(C)(C)Oc1cnc(-c2cn3cnc(C(F)(F)C(F)(F)F)cc3n2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C20H17F5N4O3S/c1-5-18(3,4)32-12-7-14(33(30,31)6-2)17(26-9-12)13-10-29-11-27-15(8-16(29)28-13)19(21,22)20(23,24)25/h1,7-11H,6H2,2-4H3
InChIKeyMLODQSKJGDKFAP-UHFFFAOYSA-N
XLogP4.03
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

US20250346593, Example 313
CID 170434993
US20250346593, Example 334
CID 176301623
US20250346593, Example 74
CID 177773329
US20250346593, Example 88
CID 177773399
US20250346593, Example 50
CID 177773452
US20250346593, Example 286
CID 178185147
2-Isopropyl-3-{6-[3-(methylsulfonyl)phenoxy]pyridin-2-yl}-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44136971
2-Ethyl-3-{6-[3-(methylsulfonyl)phenoxy]pyridin-2-yl}-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 58259610
2-[5-(Difluoromethoxy)-3-ethylsulfanyl-2-pyridyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 117781020
2-[5-(Difluoromethoxy)-3-ethylsulfonyl-2-pyridyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 117814335
2-(3-Ethylsulfonylpyridin-2-yl)-3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridine
CID 118584490
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 121283764

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine (CID 159601668) is 2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine is C#CC(C)(C)Oc1cnc(-c2cn3cnc(C(F)(F)C(F)(F)F)cc3n2)c(S(=O)(=O)CC)c1.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine?
The InChIKey is MLODQSKJGDKFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O3S/c1-5-18(3,4)32-12-7-14(33(30,31)6-2)17(26-9-12)13-10-29-11-27-15(8-16(29)28-13)19(21,22)20(23,24)25/h1,7-11H,6H2,2-4H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine?
2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine has a molecular weight of 488.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yloxy)-2-pyridinyl]-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine is sourced from PubChem (CID 159601668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).