2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

C26H29FN6O2S — CID 136639188

About 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (PubChem CID 136639188) has the molecular formula C26H29FN6O2S and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
• PubChem CID: 136639188
• Molecular Formula: C26H29FN6O2S
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.21
• IUPAC Name: 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
• SMILES: Cc1cc(Nc2nn(C3(CC#N)CCCCC3F)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCSCC1
• InChI: InChI=1S/C26H29FN6O2S/c1-17-16-18(5-6-19(17)25(35)32-12-14-36-15-13-32)30-23-22-20(7-11-29-24(22)34)33(31-23)26(9-10-28)8-3-2-4-21(26)27/h5-7,11,16,21H,2-4,8-9,12-15H2,1H3,(H,29,34)(H,30,31)
• InChIKey: OQDGVIXOMPQWQW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 106.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?

The IUPAC name of 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (CID 136639188) is 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.

What is the SMILES notation for 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?

The canonical SMILES for 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is Cc1cc(Nc2nn(C3(CC#N)CCCCC3F)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCSCC1.

What is the InChIKey of 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?

The InChIKey is OQDGVIXOMPQWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2S/c1-17-16-18(5-6-19(17)25(35)32-12-14-36-15-13-32)30-23-22-20(7-11-29-24(22)34)33(31-23)26(9-10-28)8-3-2-4-21(26)27/h5-7,11,16,21H,2-4,8-9,12-15H2,1H3,(H,29,34)(H,30,31).

What are the key properties of 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?

2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile has a molecular weight of 508.62 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-1-[3-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 136639188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).