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

C19H16ClF2N5O — CID 166474866

IUPAC3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESN#CCNc1nc(Cl)c(C#N)c2c1CCN(Cc1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C19H16ClF2N5O/c20-17-15(9-24)16-11-27(8-5-14(16)18(26-17)25-7-6-23)10-12-1-3-13(4-2-12)28-19(21)22/h1-4,19H,5,7-8,10-11H2,(H,25,26)
InChIKeyPYOOJCHQLSJJKK-UHFFFAOYSA-N
MW403.82 g/mol
LogP3.70
Rot. Bonds6

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

3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 166474866) has the molecular formula C19H16ClF2N5O and a molecular weight of 403.82 g/mol. Its IUPAC name is 3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
PubChem CID166474866
Molecular FormulaC19H16ClF2N5O
Molecular Weight403.82 g/mol
Exact Mass403.10
IUPAC Name3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESN#CCNc1nc(Cl)c(C#N)c2c1CCN(Cc1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C19H16ClF2N5O/c20-17-15(9-24)16-11-27(8-5-14(16)18(26-17)25-7-6-23)10-12-1-3-13(4-2-12)28-19(21)22/h1-4,19H,5,7-8,10-11H2,(H,25,26)
InChIKeyPYOOJCHQLSJJKK-UHFFFAOYSA-N
XLogP3.70
TPSA84.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The IUPAC name of 3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 166474866) is 3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is N#CCNc1nc(Cl)c(C#N)c2c1CCN(Cc1ccc(OC(F)F)cc1)C2.
What is the InChIKey of 3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The InChIKey is PYOOJCHQLSJJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N5O/c20-17-15(9-24)16-11-27(8-5-14(16)18(26-17)25-7-6-23)10-12-1-3-13(4-2-12)28-19(21)22/h1-4,19H,5,7-8,10-11H2,(H,25,26).
What are the key properties of 3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 403.82 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(cyanomethylamino)-6-[[4-(difluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 166474866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).