2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

C23H26N6O4S — CID 136950578

About 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (PubChem CID 136950578) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
• PubChem CID: 136950578
• Molecular Formula: C23H26N6O4S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.17
• IUPAC Name: 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
• SMILES: CC1CN(S(=O)(=O)c2ccc(Nc3nn([C@]4(CC#N)CCCOC4)c4cc[nH]c(=O)c34)cc2)C1
• InChI: InChI=1S/C23H26N6O4S/c1-16-13-28(14-16)34(31,32)18-5-3-17(4-6-18)26-21-20-19(7-11-25-22(20)30)29(27-21)23(9-10-24)8-2-12-33-15-23/h3-7,11,16H,2,8-9,12-15H2,1H3,(H,25,30)(H,26,27)/t23-/m0/s1
• InChIKey: MHQXBOJAPWRANN-QHCPKHFHSA-N
• XLogP: 2.53
• TPSA: 133.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

The IUPAC name of 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (CID 136950578) is 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

What is the SMILES notation for 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

The canonical SMILES for 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is CC1CN(S(=O)(=O)c2ccc(Nc3nn([C@]4(CC#N)CCCOC4)c4cc[nH]c(=O)c34)cc2)C1.

What is the InChIKey of 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

The InChIKey is MHQXBOJAPWRANN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-16-13-28(14-16)34(31,32)18-5-3-17(4-6-18)26-21-20-19(7-11-25-22(20)30)29(27-21)23(9-10-24)8-2-12-33-15-23/h3-7,11,16H,2,8-9,12-15H2,1H3,(H,25,30)(H,26,27)/t23-/m0/s1.

What are the key properties of 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile has a molecular weight of 482.57 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is sourced from PubChem (CID 136950578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).