2-[4-anilino-1-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

C26H24ClFN6O — CID 136639206

About 2-[4-anilino-1-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

2-[4-anilino-1-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (PubChem CID 136639206) has the molecular formula C26H24ClFN6O and a molecular weight of 490.97 g/mol. Its IUPAC name is 2-[4-anilino-1-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-anilino-1-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
• PubChem CID: 136639206
• Molecular Formula: C26H24ClFN6O
• Molecular Weight: 490.97 g/mol
• Exact Mass: 490.17
• IUPAC Name: 2-[4-anilino-1-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
• SMILES: N#CCC1(n2nc(Nc3ccc(Cl)c(F)c3)c3c(=O)[nH]ccc32)CCC(Nc2ccccc2)CC1
• InChI: InChI=1S/C26H24ClFN6O/c27-20-7-6-19(16-21(20)28)32-24-23-22(10-15-30-25(23)35)34(33-24)26(13-14-29)11-8-18(9-12-26)31-17-4-2-1-3-5-17/h1-7,10,15-16,18,31H,8-9,11-13H2,(H,30,35)(H,32,33)
• InChIKey: JMOKBFLKPVDJME-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 98.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-anilino-1-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (CID 136639206) is 2-[4-anilino-1-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.

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

The canonical SMILES for 2-[4-anilino-1-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is N#CCC1(n2nc(Nc3ccc(Cl)c(F)c3)c3c(=O)[nH]ccc32)CCC(Nc2ccccc2)CC1.

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

The InChIKey is JMOKBFLKPVDJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O/c27-20-7-6-19(16-21(20)28)32-24-23-22(10-15-30-25(23)35)34(33-24)26(13-14-29)11-8-18(9-12-26)31-17-4-2-1-3-5-17/h1-7,10,15-16,18,31H,8-9,11-13H2,(H,30,35)(H,32,33).

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

2-[4-anilino-1-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile has a molecular weight of 490.97 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-anilino-1-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 136639206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).