4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile

C20H22F3N5O — CID 164620869

IUPAC4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
SMILESCOC1CCC(Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIInChI=1S/C20H22F3N5O/c1-29-16-4-2-15(3-5-16)28-18-8-19(26-11-13(18)9-24)27-12-14-10-25-7-6-17(14)20(21,22)23/h6-8,10-11,15-16H,2-5,12H2,1H3,(H2,26,27,28)
InChIKeyKLBAFFQVHQFLEL-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.35
Rot. Bonds6

About 4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile

4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile (PubChem CID 164620869) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
PubChem CID164620869
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
SMILESCOC1CCC(Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIInChI=1S/C20H22F3N5O/c1-29-16-4-2-15(3-5-16)28-18-8-19(26-11-13(18)9-24)27-12-14-10-25-7-6-17(14)20(21,22)23/h6-8,10-11,15-16H,2-5,12H2,1H3,(H2,26,27,28)
InChIKeyKLBAFFQVHQFLEL-UHFFFAOYSA-N
XLogP4.35
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile with MolForge

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Related Compounds

4-(oxan-4-ylmethylamino)-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
CID 164610686
4-(4-methoxycyclohexyl)oxy-6-(methylamino)pyridine-3-carbonitrile
CID 138644006
3-[(4-methylcycloheptyl)amino]pyridine-4-carbonitrile
CID 102809585
4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
CID 103826245
3-methoxy-1-[4-(trifluoromethyl)-3-pyridinyl]cyclobutan-1-ol
CID 106823883
5-fluoro-2-[(3-methoxycyclopentyl)amino]benzonitrile
CID 103082053
3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 157334450
6-[(4-cyano-2-pyridinyl)methyl]-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxamide
CID 58440227
5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine
CID 162559576
4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 140755991
4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 131992265
6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313968

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile (CID 164620869) is 4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile is COC1CCC(Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1.
What is the InChIKey of 4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
The InChIKey is KLBAFFQVHQFLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-29-16-4-2-15(3-5-16)28-18-8-19(26-11-13(18)9-24)27-12-14-10-25-7-6-17(14)20(21,22)23/h6-8,10-11,15-16H,2-5,12H2,1H3,(H2,26,27,28).
What are the key properties of 4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile?
4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile has a molecular weight of 405.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycyclohexyl)amino]-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 164620869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).