4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine

C23H22F3N3O4S — CID 162608634

IUPAC4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)C1=CNC(Oc2cccc(C(F)(F)F)c2)=C(c2cc(C)n(OC)c3nccc2-3)C1
InChIInChI=1S/C23H22F3N3O4S/c1-4-34(30,31)17-12-20(19-10-14(2)29(32-3)21-18(19)8-9-27-21)22(28-13-17)33-16-7-5-6-15(11-16)23(24,25)26/h5-11,13,28H,4,12H2,1-3H3
InChIKeyMVNPXISQHNYSEZ-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.39
Rot. Bonds6

About 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine

4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine (PubChem CID 162608634) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine
PubChem CID162608634
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)C1=CNC(Oc2cccc(C(F)(F)F)c2)=C(c2cc(C)n(OC)c3nccc2-3)C1
InChIInChI=1S/C23H22F3N3O4S/c1-4-34(30,31)17-12-20(19-10-14(2)29(32-3)21-18(19)8-9-27-21)22(28-13-17)33-16-7-5-6-15(11-16)23(24,25)26/h5-11,13,28H,4,12H2,1-3H3
InChIKeyMVNPXISQHNYSEZ-UHFFFAOYSA-N
XLogP4.39
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 146714086
5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-6-[3-(trifluoromethyl)phenoxy]pyridin-3-amine
CID 135278717
N-ethyl-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 80874519
4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
CID 11516885
2-chloro-4-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]oxy]pyridine
CID 18974771
2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 72548310
N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]propane-1-sulfonamide
CID 42595685
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
4-methyl-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 151866789
5-methoxy-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
CID 103241247
5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 71178034
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine (CID 162608634) is 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine is CCS(=O)(=O)C1=CNC(Oc2cccc(C(F)(F)F)c2)=C(c2cc(C)n(OC)c3nccc2-3)C1.
What is the InChIKey of 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine?
The InChIKey is MVNPXISQHNYSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-4-34(30,31)17-12-20(19-10-14(2)29(32-3)21-18(19)8-9-27-21)22(28-13-17)33-16-7-5-6-15(11-16)23(24,25)26/h5-11,13,28H,4,12H2,1-3H3.
What are the key properties of 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine?
4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine has a molecular weight of 493.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]-1,4-dihydropyridin-3-yl]-7-methoxy-6-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162608634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).