4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile

C18H18F3N5O — CID 164615273

IUPAC4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NC1CCOCC1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)15-1-4-23-9-13(15)11-25-17-7-16(12(8-22)10-24-17)26-14-2-5-27-6-3-14/h1,4,7,9-10,14H,2-3,5-6,11H2,(H2,24,25,26)
InChIKeyRVJSQFAXPRLZRJ-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.57
Rot. Bonds5

About 4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile

4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile (PubChem CID 164615273) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
PubChem CID164615273
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NC1CCOCC1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)15-1-4-23-9-13(15)11-25-17-7-16(12(8-22)10-24-17)26-14-2-5-27-6-3-14/h1,4,7,9-10,14H,2-3,5-6,11H2,(H2,24,25,26)
InChIKeyRVJSQFAXPRLZRJ-UHFFFAOYSA-N
XLogP3.57
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile 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 4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile (CID 164615273) is 4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile is N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The InChIKey is RVJSQFAXPRLZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)15-1-4-23-9-13(15)11-25-17-7-16(12(8-22)10-24-17)26-14-2-5-27-6-3-14/h1,4,7,9-10,14H,2-3,5-6,11H2,(H2,24,25,26).
What are the key properties of 4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile has a molecular weight of 377.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 164615273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).