methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate

C13H9ClF3N3O2 — CID 90441327

IUPACmethyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(N)c1Cl
InChIInChI=1S/C13H9ClF3N3O2/c1-22-12(21)11-10(14)7(18)4-8(20-11)6-2-3-9(19-5-6)13(15,16)17/h2-5H,1H3,(H2,18,20)
InChIKeyVPKDUQQJGTXYNY-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.18
Rot. Bonds2

About methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate

methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate (PubChem CID 90441327) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
PubChem CID90441327
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC Namemethyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(N)c1Cl
InChIInChI=1S/C13H9ClF3N3O2/c1-22-12(21)11-10(14)7(18)4-8(20-11)6-2-3-9(19-5-6)13(15,16)17/h2-5H,1H3,(H2,18,20)
InChIKeyVPKDUQQJGTXYNY-UHFFFAOYSA-N
XLogP3.18
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 53.18
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-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate (CID 90441327) is methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate is COC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(N)c1Cl.
What is the InChIKey of methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The InChIKey is VPKDUQQJGTXYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c1-22-12(21)11-10(14)7(18)4-8(20-11)6-2-3-9(19-5-6)13(15,16)17/h2-5H,1H3,(H2,18,20).
What are the key properties of methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
methyl 4-amino-3-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate has a molecular weight of 331.68 g/mol, XLogP of 3.18, 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-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 90441327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).