3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine

C22H22F3N3O2 — CID 123241926

IUPAC3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine
SMILESCCCc1nc(OCC)c(-c2ccnc(OC(F)F)c2)cc1Cc1cncc(F)c1
InChIInChI=1S/C22H22F3N3O2/c1-3-5-19-16(8-14-9-17(23)13-26-12-14)10-18(21(28-19)29-4-2)15-6-7-27-20(11-15)30-22(24)25/h6-7,9-13,22H,3-5,8H2,1-2H3
InChIKeySBBRUNSCKVBCHV-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.22
Rot. Bonds9

About 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine

3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine (PubChem CID 123241926) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine
PubChem CID123241926
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine
SMILESCCCc1nc(OCC)c(-c2ccnc(OC(F)F)c2)cc1Cc1cncc(F)c1
InChIInChI=1S/C22H22F3N3O2/c1-3-5-19-16(8-14-9-17(23)13-26-12-14)10-18(21(28-19)29-4-2)15-6-7-27-20(11-15)30-22(24)25/h6-7,9-13,22H,3-5,8H2,1-2H3
InChIKeySBBRUNSCKVBCHV-UHFFFAOYSA-N
XLogP5.22
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine with MolForge

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Related Compounds

US10155760, Example 204
CID 118429935
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
2-[(2,4-Difluorophenyl)methoxy]-3-methyl-4-(piperidin-4-yl)pyridine
CID 25263333
7-Fluoro-5-[(1-propylpiperidin-4-yl)methoxy]benzo[h][1,6]naphthyridine
CID 71455625
7-Fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine
CID 72698087
7-Fluoro-5-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine
CID 72698088
4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
2-(4-Butoxyphenyl)pyridine
CID 11322128
4-(2-Fluorophenyl)-2-methyl-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15983454
4-(4-Fluorophenyl)-2-methyl-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15983703
7-Ethoxy-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 21027376
3-(2,2-Dipyridin-3-ylethyl)-2-(3-methoxyphenyl)pyridine
CID 66829310

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine?
The IUPAC name of 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine (CID 123241926) is 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine.
What is the SMILES notation for 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine?
The canonical SMILES for 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine is CCCc1nc(OCC)c(-c2ccnc(OC(F)F)c2)cc1Cc1cncc(F)c1.
What is the InChIKey of 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine?
The InChIKey is SBBRUNSCKVBCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-3-5-19-16(8-14-9-17(23)13-26-12-14)10-18(21(28-19)29-4-2)15-6-7-27-20(11-15)30-22(24)25/h6-7,9-13,22H,3-5,8H2,1-2H3.
What are the key properties of 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine?
3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine has a molecular weight of 417.43 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]-6-propylpyridine is sourced from PubChem (CID 123241926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).