methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate

C12H9ClFN3O2 — CID 90441347

IUPACmethyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccnc2)c(F)c(N)c1Cl
InChIInChI=1S/C12H9ClFN3O2/c1-19-12(18)11-7(13)9(15)8(14)10(17-11)6-3-2-4-16-5-6/h2-5H,1H3,(H2,15,17)
InChIKeyUQXJSHWPRRJMSI-UHFFFAOYSA-N
MW281.67 g/mol
LogP2.30
Rot. Bonds2

About methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate

methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate (PubChem CID 90441347) has the molecular formula C12H9ClFN3O2 and a molecular weight of 281.67 g/mol. Its IUPAC name is methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate
PubChem CID90441347
Molecular FormulaC12H9ClFN3O2
Molecular Weight281.67 g/mol
Exact Mass281.04
IUPAC Namemethyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccnc2)c(F)c(N)c1Cl
InChIInChI=1S/C12H9ClFN3O2/c1-19-12(18)11-7(13)9(15)8(14)10(17-11)6-3-2-4-16-5-6/h2-5H,1H3,(H2,15,17)
InChIKeyUQXJSHWPRRJMSI-UHFFFAOYSA-N
XLogP2.30
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate (CID 90441347) is methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate is COC(=O)c1nc(-c2cccnc2)c(F)c(N)c1Cl.
What is the InChIKey of methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate?
The InChIKey is UQXJSHWPRRJMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2/c1-19-12(18)11-7(13)9(15)8(14)10(17-11)6-3-2-4-16-5-6/h2-5H,1H3,(H2,15,17).
What are the key properties of methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate?
methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate has a molecular weight of 281.67 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-chloro-5-fluoro-6-pyridin-3-ylpyridine-2-carboxylate is sourced from PubChem (CID 90441347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).