3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C23H26N8O — CID 176531444

IUPAC3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc3c(c(NC4CC5CCC(C4)N5CCC#N)n2)C=CC(=C=O)N3)n[nH]1
InChIInChI=1S/C23H26N8O/c1-14-9-22(30-29-14)27-21-12-20-19(6-3-15(13-32)25-20)23(28-21)26-16-10-17-4-5-18(11-16)31(17)8-2-7-24/h3,6,9,12,16-18,25H,2,4-5,8,10-11H2,1H3,(H3,26,27,28,29,30)
InChIKeyHMTKWBWHUSCKFG-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.33
Rot. Bonds6

About 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 176531444) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID176531444
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc3c(c(NC4CC5CCC(C4)N5CCC#N)n2)C=CC(=C=O)N3)n[nH]1
InChIInChI=1S/C23H26N8O/c1-14-9-22(30-29-14)27-21-12-20-19(6-3-15(13-32)25-20)23(28-21)26-16-10-17-4-5-18(11-16)31(17)8-2-7-24/h3,6,9,12,16-18,25H,2,4-5,8,10-11H2,1H3,(H3,26,27,28,29,30)
InChIKeyHMTKWBWHUSCKFG-UHFFFAOYSA-N
XLogP3.33
TPSA121.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 176531444) is 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2cc3c(c(NC4CC5CCC(C4)N5CCC#N)n2)C=CC(=C=O)N3)n[nH]1.
What is the InChIKey of 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is HMTKWBWHUSCKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-14-9-22(30-29-14)27-21-12-20-19(6-3-15(13-32)25-20)23(28-21)26-16-10-17-4-5-18(11-16)31(17)8-2-7-24/h3,6,9,12,16-18,25H,2,4-5,8,10-11H2,1H3,(H3,26,27,28,29,30).
What are the key properties of 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 430.52 g/mol, XLogP of 3.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxomethylidene)-1H-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 176531444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).