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

C23H27N7O — CID 146645076

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

3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146645076) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• PubChem CID: 146645076
• Molecular Formula: C23H27N7O
• Molecular Weight: 417.52 g/mol
• Exact Mass: 417.23
• IUPAC Name: 3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
• SMILES: Cc1cc(Nc2cc3ncccc3c(C(O)C3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
• InChI: InChI=1S/C23H27N7O/c1-14-10-21(29-28-14)26-20-13-19-18(4-2-8-25-19)22(27-20)23(31)15-11-16-5-6-17(12-15)30(16)9-3-7-24/h2,4,8,10,13,15-17,23,31H,3,5-6,9,11-12H2,1H3,(H2,26,27,28,29)/t15?,16-,17+,23?
• InChIKey: WTMHMLRIFLBLPW-IPGGUURQSA-N
• XLogP: 3.60
• TPSA: 113.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The IUPAC name of 3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146645076) is 3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

What is the SMILES notation for 3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The canonical SMILES for 3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2cc3ncccc3c(C(O)C3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1.

What is the InChIKey of 3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

The InChIKey is WTMHMLRIFLBLPW-IPGGUURQSA-N. The full InChI is InChI=1S/C23H27N7O/c1-14-10-21(29-28-14)26-20-13-19-18(4-2-8-25-19)22(27-20)23(31)15-11-16-5-6-17(12-15)30(16)9-3-7-24/h2,4,8,10,13,15-17,23,31H,3,5-6,9,11-12H2,1H3,(H2,26,27,28,29)/t15?,16-,17+,23?.

What are the key properties of 3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?

3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 417.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146645076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).