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

C13H15BrF2N2O2 — CID 175582365

IUPACmethyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCC(Br)C(F)(F)CC1
InChIInChI=1S/C13H15BrF2N2O2/c1-20-12(19)9-3-2-6-17-11(9)18-7-4-10(14)13(15,16)5-8-18/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyUFRFCPYCMFJCEF-UHFFFAOYSA-N
MW349.18 g/mol
LogP2.87
Rot. Bonds2

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

methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate (PubChem CID 175582365) has the molecular formula C13H15BrF2N2O2 and a molecular weight of 349.18 g/mol. Its IUPAC name is methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
PubChem CID175582365
Molecular FormulaC13H15BrF2N2O2
Molecular Weight349.18 g/mol
Exact Mass348.03
IUPAC Namemethyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCC(Br)C(F)(F)CC1
InChIInChI=1S/C13H15BrF2N2O2/c1-20-12(19)9-3-2-6-17-11(9)18-7-4-10(14)13(15,16)5-8-18/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyUFRFCPYCMFJCEF-UHFFFAOYSA-N
XLogP2.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 18536303
methyl 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxylate
CID 124672500
1-(3-methoxycarbonyl-2-pyridinyl)-3-methylpiperidine-3-carboxylic acid
CID 63135852
methyl 2-[(3R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 134417562
ethyl 2-(3-fluoropyrrolidin-1-yl)pyridine-3-carboxylate
CID 123284983
methyl 2-[4-(cycloheptylmethyl)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 134413006
methyl 2-[3-hydroxy-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 118263628
1-(3-methoxycarbonyl-2-pyridinyl)-2-methylpiperidine-4-carboxylic acid
CID 106742638
1-(3-methoxycarbonyl-2-pyridinyl)-3-methylpiperidine-2-carboxylic acid
CID 107070379
2-[1-(3-methoxycarbonyl-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 62000482
methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate
CID 172667547
methyl 2-[3-hydroxy-4-[(2-methoxycyclohexyl)methyl]piperidin-1-yl]pyridine-3-carboxylate
CID 134413003

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate (CID 175582365) is methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCC(Br)C(F)(F)CC1.
What is the InChIKey of methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
The InChIKey is UFRFCPYCMFJCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O2/c1-20-12(19)9-3-2-6-17-11(9)18-7-4-10(14)13(15,16)5-8-18/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate has a molecular weight of 349.18 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-4,4-difluoroazepan-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 175582365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).