methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate

C15H20F2N2O2 — CID 169124268

IUPACmethyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(N2CCCC(F)(F)CC2)ncc(C)c1C
InChIInChI=1S/C15H20F2N2O2/c1-10-9-18-13(12(11(10)2)14(20)21-3)19-7-4-5-15(16,17)6-8-19/h9H,4-8H2,1-3H3
InChIKeyGNZXJJXOUNWSLC-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.11
Rot. Bonds2

About methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate

methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate (PubChem CID 169124268) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate
PubChem CID169124268
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Namemethyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(N2CCCC(F)(F)CC2)ncc(C)c1C
InChIInChI=1S/C15H20F2N2O2/c1-10-9-18-13(12(11(10)2)14(20)21-3)19-7-4-5-15(16,17)6-8-19/h9H,4-8H2,1-3H3
InChIKeyGNZXJJXOUNWSLC-UHFFFAOYSA-N
XLogP3.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 9859497
Methyl 6-(diaminomethylideneamino)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 162657921
Methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-fluoropyridine-3-carboxylate
CID 60156227
Methyl 2-amino-5-methylpyridine-3-carboxylate
CID 55253330
3-Pyridinecarboxylic acid, 6-amino-5-fluoro-, methyl ester
CID 72213518
Methyl 6-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 89879912
Methyl 6-[2-(trifluoromethyl)morpholin-4-yl]nicotinate
CID 56868010
6-(Azepan-1-yl)pyridine-3-carboxylic acid hydrochloride
CID 50988787
methyl 4-methyl-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carboxylate hydrochloride
CID 155970255
2,6-Dimethylpyrido[2,3-d][1,3]oxazin-4-one
CID 102348256
2,2,2-Trifluoroethyl 6-(4-benzylpiperazino)nicotinate
CID 1483260
Ethyl 6-[3-(4-fluorophenyl)-1-pyrrolidinyl]nicotinate
CID 45931436

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate (CID 169124268) is methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate is COC(=O)c1c(N2CCCC(F)(F)CC2)ncc(C)c1C.
What is the InChIKey of methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate?
The InChIKey is GNZXJJXOUNWSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-10-9-18-13(12(11(10)2)14(20)21-3)19-7-4-5-15(16,17)6-8-19/h9H,4-8H2,1-3H3.
What are the key properties of methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate?
methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate has a molecular weight of 298.33 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 169124268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).