(2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C23H24N6O2 — CID 137217750

About (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

(2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 137217750) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• PubChem CID: 137217750
• Molecular Formula: C23H24N6O2
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.20
• IUPAC Name: (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• SMILES: CC1(C)C(=O)Nc2cc(Nc3nn([C@H]4CCCCC4C#N)c4cc[nH]c(=O)c34)ccc21
• InChI: InChI=1S/C23H24N6O2/c1-23(2)15-8-7-14(11-16(15)27-22(23)31)26-20-19-18(9-10-25-21(19)30)29(28-20)17-6-4-3-5-13(17)12-24/h7-11,13,17H,3-6H2,1-2H3,(H,25,30)(H,26,28)(H,27,31)/t13?,17-/m0/s1
• InChIKey: AWXQBRALIQERFI-RUINGEJQSA-N
• XLogP: 3.95
• TPSA: 115.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The IUPAC name of (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 137217750) is (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

What is the SMILES notation for (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is CC1(C)C(=O)Nc2cc(Nc3nn([C@H]4CCCCC4C#N)c4cc[nH]c(=O)c34)ccc21.

What is the InChIKey of (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The InChIKey is AWXQBRALIQERFI-RUINGEJQSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-23(2)15-8-7-14(11-16(15)27-22(23)31)26-20-19-18(9-10-25-21(19)30)29(28-20)17-6-4-3-5-13(17)12-24/h7-11,13,17H,3-6H2,1-2H3,(H,25,30)(H,26,28)(H,27,31)/t13?,17-/m0/s1.

What are the key properties of (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

(2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 416.49 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 137217750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).