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

C23H27N7 — CID 167341953

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

3-[(5S)-3-[[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 167341953) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 3-[(5S)-3-[[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-[(5S)-3-[[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: 167341953
• Molecular Formula: C23H27N7
• Molecular Weight: 401.52 g/mol
• Exact Mass: 401.23
• IUPAC Name: 3-[(5S)-3-[[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(CC3CC4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
• InChI: InChI=1S/C23H27N7/c1-15-10-23(29-28-15)27-22-14-20-19(4-2-8-25-20)21(26-22)13-16-11-17-5-6-18(12-16)30(17)9-3-7-24/h2,4,8,10,14,16-18H,3,5-6,9,11-13H2,1H3,(H2,26,27,28,29)/t16?,17-,18?/m0/s1
• InChIKey: VCFMQTALCBQLQD-ADKAHSJRSA-N
• XLogP: 4.10
• TPSA: 93.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.52
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-[[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-[(5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 167341953) is 3-[(5S)-3-[[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-[(5S)-3-[[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-[(5S)-3-[[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(CC3CC4CC[C@@H](C3)N4CCC#N)n2)n[nH]1.

What is the InChIKey of 3-[(5S)-3-[[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 VCFMQTALCBQLQD-ADKAHSJRSA-N. The full InChI is InChI=1S/C23H27N7/c1-15-10-23(29-28-15)27-22-14-20-19(4-2-8-25-20)21(26-22)13-16-11-17-5-6-18(12-16)30(17)9-3-7-24/h2,4,8,10,14,16-18H,3,5-6,9,11-13H2,1H3,(H2,26,27,28,29)/t16?,17-,18?/m0/s1.

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

3-[(5S)-3-[[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 401.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-3-[[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 167341953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).