methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate

C9H7F2N3O2 — CID 130103653

IUPACmethyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C#N)c(N)c1C(F)F
InChIInChI=1S/C9H7F2N3O2/c1-16-9(15)4-3-14-5(2-12)7(13)6(4)8(10)11/h3,8H,13H2,1H3
InChIKeyJOTDUZTUMAUUDH-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.26
Rot. Bonds2

About methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate

methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 130103653) has the molecular formula C9H7F2N3O2 and a molecular weight of 227.17 g/mol. Its IUPAC name is methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
PubChem CID130103653
Molecular FormulaC9H7F2N3O2
Molecular Weight227.17 g/mol
Exact Mass227.05
IUPAC Namemethyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C#N)c(N)c1C(F)F
InChIInChI=1S/C9H7F2N3O2/c1-16-9(15)4-3-14-5(2-12)7(13)6(4)8(10)11/h3,8H,13H2,1H3
InChIKeyJOTDUZTUMAUUDH-UHFFFAOYSA-N
XLogP1.26
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-cyano-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134673866
methyl 4-amino-5-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130104324
ethyl 6-cyano-4-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134662470
methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133106211
ethyl 5-chloro-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 134674108
ethyl 6-cyano-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134685699
methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate
CID 134686079
methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate
CID 130080326
methyl 5-amino-6-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 130104300
2-[4-amino-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118840121
6-cyano-4-(difluoromethyl)-5-iodopyridine-3-carboxamide
CID 118995518
methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675414

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate (CID 130103653) is methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(C#N)c(N)c1C(F)F.
What is the InChIKey of methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is JOTDUZTUMAUUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2/c1-16-9(15)4-3-14-5(2-12)7(13)6(4)8(10)11/h3,8H,13H2,1H3.
What are the key properties of methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 227.17 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 130103653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).