3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

C20H18ClFN6O — CID 166475046

IUPAC3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESN#CCNc1nc(Cl)c(C#N)c2c1CCN(Cc1ccc(C3(F)COC3)nc1)C2
InChIInChI=1S/C20H18ClFN6O/c21-18-15(7-24)16-10-28(6-3-14(16)19(27-18)25-5-4-23)9-13-1-2-17(26-8-13)20(22)11-29-12-20/h1-2,8H,3,5-6,9-12H2,(H,25,27)
InChIKeyQRRGMGPPCGJWQO-UHFFFAOYSA-N
MW412.86 g/mol
LogP2.69
Rot. Bonds5

About 3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 166475046) has the molecular formula C20H18ClFN6O and a molecular weight of 412.86 g/mol. Its IUPAC name is 3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
PubChem CID166475046
Molecular FormulaC20H18ClFN6O
Molecular Weight412.86 g/mol
Exact Mass412.12
IUPAC Name3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESN#CCNc1nc(Cl)c(C#N)c2c1CCN(Cc1ccc(C3(F)COC3)nc1)C2
InChIInChI=1S/C20H18ClFN6O/c21-18-15(7-24)16-10-28(6-3-14(16)19(27-18)25-5-4-23)9-13-1-2-17(26-8-13)20(22)11-29-12-20/h1-2,8H,3,5-6,9-12H2,(H,25,27)
InChIKeyQRRGMGPPCGJWQO-UHFFFAOYSA-N
XLogP2.69
TPSA97.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The IUPAC name of 3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 166475046) is 3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is N#CCNc1nc(Cl)c(C#N)c2c1CCN(Cc1ccc(C3(F)COC3)nc1)C2.
What is the InChIKey of 3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The InChIKey is QRRGMGPPCGJWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c21-18-15(7-24)16-10-28(6-3-14(16)19(27-18)25-5-4-23)9-13-1-2-17(26-8-13)20(22)11-29-12-20/h1-2,8H,3,5-6,9-12H2,(H,25,27).
What are the key properties of 3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 412.86 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(cyanomethylamino)-6-[[6-(3-fluorooxetan-3-yl)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 166475046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).