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

C23H18ClF4N5O3 — CID 118478958

About 2-chloro-3-[2-(5-fluoro-2-methoxy-3-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-methoxy-3-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 118478958) has the molecular formula C23H18ClF4N5O3 and a molecular weight of 523.87 g/mol. Its IUPAC name is 2-chloro-3-[2-(5-fluoro-2-methoxy-3-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-methoxy-3-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• PubChem CID: 118478958
• Molecular Formula: C23H18ClF4N5O3
• Molecular Weight: 523.87 g/mol
• Exact Mass: 523.10
• IUPAC Name: 2-chloro-3-[2-(5-fluoro-2-methoxy-3-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• SMILES: COc1ncc(F)cc1-n1cc2c(n1)CCN(C(=O)c1c(OC(C)C(F)(F)F)ccc(C#N)c1Cl)C2
• InChI: InChI=1S/C23H18ClF4N5O3/c1-12(23(26,27)28)36-18-4-3-13(8-29)20(24)19(18)22(34)32-6-5-16-14(10-32)11-33(31-16)17-7-15(25)9-30-21(17)35-2/h3-4,7,9,11-12H,5-6,10H2,1-2H3
• InChIKey: IYOZPAARQYIPGM-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 93.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.87
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(5-fluoro-2-methoxy-3-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-methoxy-3-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 118478958) is 2-chloro-3-[2-(5-fluoro-2-methoxy-3-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-methoxy-3-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-methoxy-3-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is COc1ncc(F)cc1-n1cc2c(n1)CCN(C(=O)c1c(OC(C)C(F)(F)F)ccc(C#N)c1Cl)C2.

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

The InChIKey is IYOZPAARQYIPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N5O3/c1-12(23(26,27)28)36-18-4-3-13(8-29)20(24)19(18)22(34)32-6-5-16-14(10-32)11-33(31-16)17-7-15(25)9-30-21(17)35-2/h3-4,7,9,11-12H,5-6,10H2,1-2H3.

What are the key properties of 2-chloro-3-[2-(5-fluoro-2-methoxy-3-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-methoxy-3-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 523.87 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[2-(5-fluoro-2-methoxy-3-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 118478958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).