2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine

C18H20F2N2O3S — CID 134166754

IUPAC2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine
SMILESC=CCc1cnc(-c2ccc(OCC(C)(F)F)cn2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C18H20F2N2O3S/c1-4-6-13-9-16(26(23,24)5-2)17(22-10-13)15-8-7-14(11-21-15)25-12-18(3,19)20/h4,7-11H,1,5-6,12H2,2-3H3
InChIKeyFCSFKGFRBKYZNC-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.70
Rot. Bonds8

About 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine

2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine (PubChem CID 134166754) has the molecular formula C18H20F2N2O3S and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine.

Molecular Properties

Compound Name2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine
PubChem CID134166754
Molecular FormulaC18H20F2N2O3S
Molecular Weight382.43 g/mol
Exact Mass382.12
IUPAC Name2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine
SMILESC=CCc1cnc(-c2ccc(OCC(C)(F)F)cn2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C18H20F2N2O3S/c1-4-6-13-9-16(26(23,24)5-2)17(22-10-13)15-8-7-14(11-21-15)25-12-18(3,19)20/h4,7-11H,1,5-6,12H2,2-3H3
InChIKeyFCSFKGFRBKYZNC-UHFFFAOYSA-N
XLogP3.70
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166732
6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166741
2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine
CID 122467220
3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)pyridazine
CID 158774912
6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one
CID 175479403
5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine
CID 146272189
2-[3-ethylsulfonyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 142468729
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
CID 145380726
2-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 150988323
3-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-6-(2,2,3,3,3-pentafluoropropoxy)pyridazine
CID 142364361
N-(2,2-difluoropropyl)-6-(3-ethylsulfonyl-2-pyridinyl)pyridin-3-amine
CID 159537854
3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide
CID 158344234

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine?
The IUPAC name of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine (CID 134166754) is 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine.
What is the SMILES notation for 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine?
The canonical SMILES for 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine is C=CCc1cnc(-c2ccc(OCC(C)(F)F)cn2)c(S(=O)(=O)CC)c1.
What is the InChIKey of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine?
The InChIKey is FCSFKGFRBKYZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O3S/c1-4-6-13-9-16(26(23,24)5-2)17(22-10-13)15-8-7-14(11-21-15)25-12-18(3,19)20/h4,7-11H,1,5-6,12H2,2-3H3.
What are the key properties of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine?
2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine has a molecular weight of 382.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-5-prop-2-enylpyridine is sourced from PubChem (CID 134166754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).