4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile

C20H22F3N5O — CID 164615570

IUPAC4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NCCC1CCOCC1
InChIInChI=1S/C20H22F3N5O/c21-20(22,23)17-2-5-25-11-16(17)13-28-19-9-18(15(10-24)12-27-19)26-6-1-14-3-7-29-8-4-14/h2,5,9,11-12,14H,1,3-4,6-8,13H2,(H2,26,27,28)
InChIKeyPNWGSOZRAUCGAY-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.21
Rot. Bonds7

About 4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile

4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile (PubChem CID 164615570) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
PubChem CID164615570
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NCCC1CCOCC1
InChIInChI=1S/C20H22F3N5O/c21-20(22,23)17-2-5-25-11-16(17)13-28-19-9-18(15(10-24)12-27-19)26-6-1-14-3-7-29-8-4-14/h2,5,9,11-12,14H,1,3-4,6-8,13H2,(H2,26,27,28)
InChIKeyPNWGSOZRAUCGAY-UHFFFAOYSA-N
XLogP4.21
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile (CID 164615570) is 4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile is N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NCCC1CCOCC1.
What is the InChIKey of 4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The InChIKey is PNWGSOZRAUCGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c21-20(22,23)17-2-5-25-11-16(17)13-28-19-9-18(15(10-24)12-27-19)26-6-1-14-3-7-29-8-4-14/h2,5,9,11-12,14H,1,3-4,6-8,13H2,(H2,26,27,28).
What are the key properties of 4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile has a molecular weight of 405.42 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-4-yl)ethylamino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 164615570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).