2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C22H16ClF4N5O2 — CID 118478952

About 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 118478952) has the molecular formula C22H16ClF4N5O2 and a molecular weight of 493.85 g/mol. Its IUPAC name is 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• PubChem CID: 118478952
• Molecular Formula: C22H16ClF4N5O2
• Molecular Weight: 493.85 g/mol
• Exact Mass: 493.09
• IUPAC Name: 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• SMILES: CC(Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2nn(-c3ccc(F)cn3)cc2C1)C(F)(F)F
• InChI: InChI=1S/C22H16ClF4N5O2/c1-12(22(25,26)27)34-17-4-2-13(8-28)20(23)19(17)21(33)31-7-6-16-14(10-31)11-32(30-16)18-5-3-15(24)9-29-18/h2-5,9,11-12H,6-7,10H2,1H3
• InChIKey: VYIRSTYXDDZTJJ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.85
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?

The IUPAC name of 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 118478952) is 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

What is the SMILES notation for 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?

The canonical SMILES for 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is CC(Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2nn(-c3ccc(F)cn3)cc2C1)C(F)(F)F.

What is the InChIKey of 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?

The InChIKey is VYIRSTYXDDZTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N5O2/c1-12(22(25,26)27)34-17-4-2-13(8-28)20(23)19(17)21(33)31-7-6-16-14(10-31)11-32(30-16)18-5-3-15(24)9-29-18/h2-5,9,11-12H,6-7,10H2,1H3.

What are the key properties of 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?

2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 493.85 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 118478952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).