(1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile

C22H24ClFN6O — CID 144713143

About (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile

(1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile (PubChem CID 144713143) has the molecular formula C22H24ClFN6O and a molecular weight of 442.93 g/mol. Its IUPAC name is (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile
• PubChem CID: 144713143
• Molecular Formula: C22H24ClFN6O
• Molecular Weight: 442.93 g/mol
• Exact Mass: 442.17
• IUPAC Name: (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile
• SMILES: CN(C)C[C@@H]1CC[C@H](n2nc(Nc3ccc(Cl)c(F)c3)c3c(=O)[nH]ccc32)[C@@H](C#N)C1
• InChI: InChI=1S/C22H24ClFN6O/c1-29(2)12-13-3-6-18(14(9-13)11-25)30-19-7-8-26-22(31)20(19)21(28-30)27-15-4-5-16(23)17(24)10-15/h4-5,7-8,10,13-14,18H,3,6,9,12H2,1-2H3,(H,26,31)(H,27,28)/t13-,14-,18+/m1/s1
• InChIKey: OQGYGXNIVNLQNT-LBTNJELSSA-N
• XLogP: 4.30
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.93
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile?

The IUPAC name of (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile (CID 144713143) is (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile.

What is the SMILES notation for (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile?

The canonical SMILES for (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile is CN(C)C[C@@H]1CC[C@H](n2nc(Nc3ccc(Cl)c(F)c3)c3c(=O)[nH]ccc32)[C@@H](C#N)C1.

What is the InChIKey of (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile?

The InChIKey is OQGYGXNIVNLQNT-LBTNJELSSA-N. The full InChI is InChI=1S/C22H24ClFN6O/c1-29(2)12-13-3-6-18(14(9-13)11-25)30-19-7-8-26-22(31)20(19)21(28-30)27-15-4-5-16(23)17(24)10-15/h4-5,7-8,10,13-14,18H,3,6,9,12H2,1-2H3,(H,26,31)(H,27,28)/t13-,14-,18+/m1/s1.

What are the key properties of (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile?

(1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile has a molecular weight of 442.93 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-2-[3-(4-chloro-3-fluoroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[(dimethylamino)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 144713143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).