methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate

C18H15F3N4O2 — CID 133460205

IUPACmethyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2nc(C(F)(F)F)ccc2C#N)nc1C1CC1
InChIInChI=1S/C18H15F3N4O2/c1-27-17(26)13-6-5-12(24-15(13)10-2-3-10)9-23-16-11(8-22)4-7-14(25-16)18(19,20)21/h4-7,10H,2-3,9H2,1H3,(H,23,25)
InChIKeyXRXJAHVUFJSWCU-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.64
Rot. Bonds5

About methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate

methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate (PubChem CID 133460205) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate
PubChem CID133460205
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Namemethyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2nc(C(F)(F)F)ccc2C#N)nc1C1CC1
InChIInChI=1S/C18H15F3N4O2/c1-27-17(26)13-6-5-12(24-15(13)10-2-3-10)9-23-16-11(8-22)4-7-14(25-16)18(19,20)21/h4-7,10H,2-3,9H2,1H3,(H,23,25)
InChIKeyXRXJAHVUFJSWCU-UHFFFAOYSA-N
XLogP3.64
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate (CID 133460205) is methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate is COC(=O)c1ccc(CNc2nc(C(F)(F)F)ccc2C#N)nc1C1CC1.
What is the InChIKey of methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The InChIKey is XRXJAHVUFJSWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-27-17(26)13-6-5-12(24-15(13)10-2-3-10)9-23-16-11(8-22)4-7-14(25-16)18(19,20)21/h4-7,10H,2-3,9H2,1H3,(H,23,25).
What are the key properties of methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate has a molecular weight of 376.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 133460205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).