Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate

C₂₈H₃₃FN₄O₄ — CID 123953918

About Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate

Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 123953918) has the molecular formula C₂₈H₃₃FN₄O₄ and a molecular weight of 508.59 g/mol. Its IUPAC name is ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 123953918
• Molecular Formula: C₂₈H₃₃FN₄O₄
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(NC(=O)c2cnn3ccc(N4CCCC4c4cc(F)ccc4OC)cc23)CC1
• InChI: InChI=1S/C28H33FN4O4/c1-3-37-28(35)18-6-9-20(10-7-18)31-27(34)23-17-30-33-14-12-21(16-25(23)33)32-13-4-5-24(32)22-15-19(29)8-11-26(22)36-2/h8,11-12,14-18,20,24H,3-7,9-10,13H2,1-2H3,(H,31,34)
• InChIKey: VCOJFEGGMPHRJR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?

The IUPAC name of Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate (CID 123953918) is ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)c2cnn3ccc(N4CCCC4c4cc(F)ccc4OC)cc23)CC1.

What is the InChIKey of Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?

The InChIKey is VCOJFEGGMPHRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-3-37-28(35)18-6-9-20(10-7-18)31-27(34)23-17-30-33-14-12-21(16-25(23)33)32-13-4-5-24(32)22-15-19(29)8-11-26(22)36-2/h8,11-12,14-18,20,24H,3-7,9-10,13H2,1-2H3,(H,31,34).

What are the key properties of Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate?

Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-[[5-[2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 123953918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123953918 — identifiers, structure, computed properties (public domain)

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