3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

C20H16F3N5O — CID 67294271

IUPAC3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
SMILESCNc1cc(-c2ccc(OCc3ccccn3)c(C(F)(F)F)c2)nc(C#N)c1N
InChIInChI=1S/C20H16F3N5O/c1-26-16-9-15(28-17(10-24)19(16)25)12-5-6-18(14(8-12)20(21,22)23)29-11-13-4-2-3-7-27-13/h2-9H,11,25H2,1H3,(H,26,28)
InChIKeyAFBGCRWTXPIJLZ-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.24
Rot. Bonds5

About 3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (PubChem CID 67294271) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
PubChem CID67294271
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
SMILESCNc1cc(-c2ccc(OCc3ccccn3)c(C(F)(F)F)c2)nc(C#N)c1N
InChIInChI=1S/C20H16F3N5O/c1-26-16-9-15(28-17(10-24)19(16)25)12-5-6-18(14(8-12)20(21,22)23)29-11-13-4-2-3-7-27-13/h2-9H,11,25H2,1H3,(H,26,28)
InChIKeyAFBGCRWTXPIJLZ-UHFFFAOYSA-N
XLogP4.24
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (CID 67294271) is 3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is CNc1cc(-c2ccc(OCc3ccccn3)c(C(F)(F)F)c2)nc(C#N)c1N.
What is the InChIKey of 3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The InChIKey is AFBGCRWTXPIJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-26-16-9-15(28-17(10-24)19(16)25)12-5-6-18(14(8-12)20(21,22)23)29-11-13-4-2-3-7-27-13/h2-9H,11,25H2,1H3,(H,26,28).
What are the key properties of 3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile has a molecular weight of 399.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(methylamino)-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 67294271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).