6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile

C17H16F3N5 — CID 24989201

IUPAC6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(NC2CCN(Cc3cc(F)c(F)c(F)c3)CC2)nn1
InChIInChI=1S/C17H16F3N5/c18-14-7-11(8-15(19)17(14)20)10-25-5-3-12(4-6-25)22-16-2-1-13(9-21)23-24-16/h1-2,7-8,12H,3-6,10H2,(H,22,24)
InChIKeyDWKILCRFXLZMLJ-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.84
Rot. Bonds4

About 6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile

6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile (PubChem CID 24989201) has the molecular formula C17H16F3N5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile
PubChem CID24989201
Molecular FormulaC17H16F3N5
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC Name6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(NC2CCN(Cc3cc(F)c(F)c(F)c3)CC2)nn1
InChIInChI=1S/C17H16F3N5/c18-14-7-11(8-15(19)17(14)20)10-25-5-3-12(4-6-25)22-16-2-1-13(9-21)23-24-16/h1-2,7-8,12H,3-6,10H2,(H,22,24)
InChIKeyDWKILCRFXLZMLJ-UHFFFAOYSA-N
XLogP2.84
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile
CID 154779916
6-(cyclopentylamino)pyridazine-3-carbonitrile
CID 126988363
6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile
CID 133433430
6-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pyridazin-3-amine
CID 59805852
1-benzyl-N-(6-cyanopyridazin-3-yl)piperidine-4-carboxamide
CID 174579240
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-ethoxypyrimidin-4-amine
CID 133490649
6-[(4-propan-2-ylcycloheptyl)amino]pyridazine-3-carbonitrile
CID 133479838
2-[4-[(4-cyano-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 60726886
4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile
CID 133319319
6-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]pyridazine-3-carbonitrile
CID 133420304
6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxamide
CID 24855392

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile?
The IUPAC name of 6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile (CID 24989201) is 6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile is N#Cc1ccc(NC2CCN(Cc3cc(F)c(F)c(F)c3)CC2)nn1.
What is the InChIKey of 6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile?
The InChIKey is DWKILCRFXLZMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5/c18-14-7-11(8-15(19)17(14)20)10-25-5-3-12(4-6-25)22-16-2-1-13(9-21)23-24-16/h1-2,7-8,12H,3-6,10H2,(H,22,24).
What are the key properties of 6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile?
6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile has a molecular weight of 347.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile is sourced from PubChem (CID 24989201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).