6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C18H17ClF3N5O3 — CID 159966062

IUPAC6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)c(C#N)c(N2CC3CCC(C2)N3)c2nc(Cl)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16ClN5O.C2HF3O2/c1-21-12-4-5-13(17)20-14(12)15(11(6-18)16(21)23)22-7-9-2-3-10(8-22)19-9;3-2(4,5)1(6)7/h4-5,9-10,19H,2-3,7-8H2,1H3;(H,6,7)
InChIKeyVUDBMXUSMSVYKO-UHFFFAOYSA-N
MW443.81 g/mol
LogP2.03
Rot. Bonds1

About 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 159966062) has the molecular formula C18H17ClF3N5O3 and a molecular weight of 443.81 g/mol. Its IUPAC name is 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID159966062
Molecular FormulaC18H17ClF3N5O3
Molecular Weight443.81 g/mol
Exact Mass443.10
IUPAC Name6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)c(C#N)c(N2CC3CCC(C2)N3)c2nc(Cl)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16ClN5O.C2HF3O2/c1-21-12-4-5-13(17)20-14(12)15(11(6-18)16(21)23)22-7-9-2-3-10(8-22)19-9;3-2(4,5)1(6)7/h4-5,9-10,19H,2-3,7-8H2,1H3;(H,6,7)
InChIKeyVUDBMXUSMSVYKO-UHFFFAOYSA-N
XLogP2.03
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,6aR)-2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123257
6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123259
6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151596454
6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150215107
4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123482
6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150923488
6-chloro-1-methyl-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151095410
6-chloro-1-methyl-2-oxo-4-[4-[(2-oxo-1,3-dihydroindol-7-yl)methyl]piperazin-1-yl]-1,5-naphthyridine-3-carbonitrile
CID 151488565
4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
CID 156754807
4-chloro-2-methoxyaniline;6-chloro-1-methyl-2-oxo-4-piperidin-1-yl-1,5-naphthyridine-3-carbonitrile
CID 169122812
8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 171904345
4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid
CID 146466649

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 159966062) is 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is Cn1c(=O)c(C#N)c(N2CC3CCC(C2)N3)c2nc(Cl)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is VUDBMXUSMSVYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O.C2HF3O2/c1-21-12-4-5-13(17)20-14(12)15(11(6-18)16(21)23)22-7-9-2-3-10(8-22)19-9;3-2(4,5)1(6)7/h4-5,9-10,19H,2-3,7-8H2,1H3;(H,6,7).
What are the key properties of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 443.81 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159966062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).