2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile

C17H18FN5 — CID 154779916

IUPAC2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC(Nc3cccnn3)CC2)ccc1F
InChIInChI=1S/C17H18FN5/c18-16-4-3-13(10-14(16)11-19)12-23-8-5-15(6-9-23)21-17-2-1-7-20-22-17/h1-4,7,10,15H,5-6,8-9,12H2,(H,21,22)
InChIKeyVCRXCUGEPZYHIR-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.56
Rot. Bonds4

About 2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile

2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile (PubChem CID 154779916) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile
PubChem CID154779916
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC(Nc3cccnn3)CC2)ccc1F
InChIInChI=1S/C17H18FN5/c18-16-4-3-13(10-14(16)11-19)12-23-8-5-15(6-9-23)21-17-2-1-7-20-22-17/h1-4,7,10,15H,5-6,8-9,12H2,(H,21,22)
InChIKeyVCRXCUGEPZYHIR-UHFFFAOYSA-N
XLogP2.56
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
6-[[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]amino]pyridazine-3-carbonitrile
CID 24989201
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
(3aR,6aS)-2-[(3-fluorophenyl)methyl]-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175791551
5-[(1-ethylpiperidin-4-yl)amino]-2-fluorobenzonitrile
CID 62315553
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
6-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pyridazin-3-amine
CID 59805852
2-fluoro-5-[[4-[(2-methylquinolin-4-yl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 70273799
N-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]pyridazin-3-amine
CID 138030371

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile (CID 154779916) is 2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile is N#Cc1cc(CN2CCC(Nc3cccnn3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is VCRXCUGEPZYHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c18-16-4-3-13(10-14(16)11-19)12-23-8-5-15(6-9-23)21-17-2-1-7-20-22-17/h1-4,7,10,15H,5-6,8-9,12H2,(H,21,22).
What are the key properties of 2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile?
2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 311.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 154779916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).