(6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile

C22H23N5O3S — CID 140742513

About (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile

(6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile (PubChem CID 140742513) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile.

Molecular Properties

• Compound Name: (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile
• PubChem CID: 140742513
• Molecular Formula: C22H23N5O3S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.15
• IUPAC Name: (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile
• SMILES: CS(=O)(=O)c1ccc(Nc2nn([C@H]3CCC4(CC4)C[C@H]3C#N)c3cc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C22H23N5O3S/c1-31(29,30)16-4-2-15(3-5-16)25-20-19-18(7-11-24-21(19)28)27(26-20)17-6-8-22(9-10-22)12-14(17)13-23/h2-5,7,11,14,17H,6,8-10,12H2,1H3,(H,24,28)(H,25,26)/t14-,17-/m0/s1
• InChIKey: VTJWCDXVXRPCAT-YOEHRIQHSA-N
• XLogP: 3.52
• TPSA: 120.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile?

The IUPAC name of (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile (CID 140742513) is (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile.

What is the SMILES notation for (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile?

The canonical SMILES for (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile is CS(=O)(=O)c1ccc(Nc2nn([C@H]3CCC4(CC4)C[C@H]3C#N)c3cc[nH]c(=O)c23)cc1.

What is the InChIKey of (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile?

The InChIKey is VTJWCDXVXRPCAT-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-31(29,30)16-4-2-15(3-5-16)25-20-19-18(7-11-24-21(19)28)27(26-20)17-6-8-22(9-10-22)12-14(17)13-23/h2-5,7,11,14,17H,6,8-10,12H2,1H3,(H,24,28)(H,25,26)/t14-,17-/m0/s1.

What are the key properties of (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile?

(6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile has a molecular weight of 437.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile is sourced from PubChem (CID 140742513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).