methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate

C14H11ClF3N3O2 — CID 59226091

IUPACmethyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H11ClF3N3O2/c1-23-13(22)10-4-9(15)7-21-12(10)20-6-8-2-3-11(19-5-8)14(16,17)18/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyMLVFHMQIPUKCHF-UHFFFAOYSA-N
MW345.71 g/mol
LogP3.55
Rot. Bonds4

About methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate

methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate (PubChem CID 59226091) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate
PubChem CID59226091
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Namemethyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H11ClF3N3O2/c1-23-13(22)10-4-9(15)7-21-12(10)20-6-8-2-3-11(19-5-8)14(16,17)18/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyMLVFHMQIPUKCHF-UHFFFAOYSA-N
XLogP3.55
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate (CID 59226091) is methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate is COC(=O)c1cc(Cl)cnc1NCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate?
The InChIKey is MLVFHMQIPUKCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c1-23-13(22)10-4-9(15)7-21-12(10)20-6-8-2-3-11(19-5-8)14(16,17)18/h2-5,7H,6H2,1H3,(H,20,21).
What are the key properties of methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate?
methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate has a molecular weight of 345.71 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 59226091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).