4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile

C18H20FN5 — CID 97186348

IUPAC4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile
SMILESCc1ccc(N2CCC[C@@H](NCc3cc(C#N)ccc3F)C2)nn1
InChIInChI=1S/C18H20FN5/c1-13-4-7-18(23-22-13)24-8-2-3-16(12-24)21-11-15-9-14(10-20)5-6-17(15)19/h4-7,9,16,21H,2-3,8,11-12H2,1H3/t16-/m1/s1
InChIKeyVGPNJOLQOIHTGB-MRXNPFEDSA-N
MW325.39 g/mol
LogP2.55
Rot. Bonds4

About 4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile

4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile (PubChem CID 97186348) has the molecular formula C18H20FN5 and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile
PubChem CID97186348
Molecular FormulaC18H20FN5
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile
SMILESCc1ccc(N2CCC[C@@H](NCc3cc(C#N)ccc3F)C2)nn1
InChIInChI=1S/C18H20FN5/c1-13-4-7-18(23-22-13)24-8-2-3-16(12-24)21-11-15-9-14(10-20)5-6-17(15)19/h4-7,9,16,21H,2-3,8,11-12H2,1H3/t16-/m1/s1
InChIKeyVGPNJOLQOIHTGB-MRXNPFEDSA-N
XLogP2.55
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 56777999
(3S)-N-[(2-methoxyphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidin-3-amine
CID 95348610
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
(3R)-1-(6-methylpyridazin-3-yl)-N-(1,3-thiazol-4-ylmethyl)piperidin-3-amine
CID 95340378
(3S)-N-[(5-methylfuran-2-yl)methyl]-1-(6-methylpyridazin-3-yl)piperidin-3-amine
CID 95340373
(3S)-1-(6-methylpyridazin-3-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
CID 95339381
(3S)-1-(6-methylpyridazin-3-yl)-N-[(1-phenylpyrazol-3-yl)methyl]piperidin-3-amine
CID 97186357
N-[(5-bromo-2-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127371
6-[4-[(4-fluoro-3-methylphenyl)methylamino]piperidin-1-yl]pyridine-3-carbonitrile
CID 119122036
(3R)-N-[(2-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124544993
(2R)-1-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-3-phenoxypropan-2-ol
CID 98761235
(2S)-1-[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-3-phenoxypropan-2-ol
CID 95351729

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile (CID 97186348) is 4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile is Cc1ccc(N2CCC[C@@H](NCc3cc(C#N)ccc3F)C2)nn1.
What is the InChIKey of 4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile?
The InChIKey is VGPNJOLQOIHTGB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20FN5/c1-13-4-7-18(23-22-13)24-8-2-3-16(12-24)21-11-15-9-14(10-20)5-6-17(15)19/h4-7,9,16,21H,2-3,8,11-12H2,1H3/t16-/m1/s1.
What are the key properties of 4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile?
4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile has a molecular weight of 325.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 97186348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).