5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile

C23H32N6O — CID 174008169

About 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile

5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile (PubChem CID 174008169) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile
• PubChem CID: 174008169
• Molecular Formula: C23H32N6O
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.26
• IUPAC Name: 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile
• SMILES: CC[C@H](C)[C@@H](C)C(c1[nH]ncc1C#N)N1CC2CC(C1)N2Cc1ccc(OC)nc1
• InChI: InChI=1S/C23H32N6O/c1-5-15(2)16(3)23(22-18(9-24)11-26-27-22)28-13-19-8-20(14-28)29(19)12-17-6-7-21(30-4)25-10-17/h6-7,10-11,15-16,19-20,23H,5,8,12-14H2,1-4H3,(H,26,27)/t15-,16+,19?,20?,23?/m0/s1
• InChIKey: BUJBHWYIEJOSOE-IIFNOEGGSA-N
• XLogP: 3.37
• TPSA: 81.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile?

The IUPAC name of 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile (CID 174008169) is 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile?

The canonical SMILES for 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile is CC[C@H](C)[C@@H](C)C(c1[nH]ncc1C#N)N1CC2CC(C1)N2Cc1ccc(OC)nc1.

What is the InChIKey of 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile?

The InChIKey is BUJBHWYIEJOSOE-IIFNOEGGSA-N. The full InChI is InChI=1S/C23H32N6O/c1-5-15(2)16(3)23(22-18(9-24)11-26-27-22)28-13-19-8-20(14-28)29(19)12-17-6-7-21(30-4)25-10-17/h6-7,10-11,15-16,19-20,23H,5,8,12-14H2,1-4H3,(H,26,27)/t15-,16+,19?,20?,23?/m0/s1.

What are the key properties of 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile?

5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 408.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 174008169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).