3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile

C22H23F3N6O2 — CID 137288623

About 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile

3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile (PubChem CID 137288623) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile
• PubChem CID: 137288623
• Molecular Formula: C22H23F3N6O2
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.18
• IUPAC Name: 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile
• SMILES: N#CC(Cn1nc(Nc2ccc(C(N)C(F)(F)F)cc2)c2c(=O)[nH]ccc21)[C@H]1CCCOC1
• InChI: InChI=1S/C22H23F3N6O2/c23-22(24,25)19(27)13-3-5-16(6-4-13)29-20-18-17(7-8-28-21(18)32)31(30-20)11-15(10-26)14-2-1-9-33-12-14/h3-8,14-15,19H,1-2,9,11-12,27H2,(H,28,32)(H,29,30)/t14-,15?,19?/m0/s1
• InChIKey: HAWJYVILXKXZIP-XVTSOASTSA-N
• XLogP: 3.60
• TPSA: 121.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile?

The IUPAC name of 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile (CID 137288623) is 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile.

What is the SMILES notation for 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile?

The canonical SMILES for 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile is N#CC(Cn1nc(Nc2ccc(C(N)C(F)(F)F)cc2)c2c(=O)[nH]ccc21)[C@H]1CCCOC1.

What is the InChIKey of 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile?

The InChIKey is HAWJYVILXKXZIP-XVTSOASTSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c23-22(24,25)19(27)13-3-5-16(6-4-13)29-20-18-17(7-8-28-21(18)32)31(30-20)11-15(10-26)14-2-1-9-33-12-14/h3-8,14-15,19H,1-2,9,11-12,27H2,(H,28,32)(H,29,30)/t14-,15?,19?/m0/s1.

What are the key properties of 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile?

3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile has a molecular weight of 460.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile is sourced from PubChem (CID 137288623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).