4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid

C24H23F2N7O4 — CID 166801127

About 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid

4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid (PubChem CID 166801127) has the molecular formula C24H23F2N7O4 and a molecular weight of 511.49 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid
• PubChem CID: 166801127
• Molecular Formula: C24H23F2N7O4
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.18
• IUPAC Name: 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid
• SMILES: CCOC1CCN(c2ccn3ncc(C(=O)Nc4cn(-c5ccc(C(=O)O)cc5)nc4C(F)F)c3n2)C1
• InChI: InChI=1S/C24H23F2N7O4/c1-2-37-16-7-9-31(12-16)19-8-10-32-22(29-19)17(11-27-32)23(34)28-18-13-33(30-20(18)21(25)26)15-5-3-14(4-6-15)24(35)36/h3-6,8,10-11,13,16,21H,2,7,9,12H2,1H3,(H,28,34)(H,35,36)
• InChIKey: CFTJNHPIXLIVGM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 126.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid?

The IUPAC name of 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid (CID 166801127) is 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid is CCOC1CCN(c2ccn3ncc(C(=O)Nc4cn(-c5ccc(C(=O)O)cc5)nc4C(F)F)c3n2)C1.

What is the InChIKey of 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid?

The InChIKey is CFTJNHPIXLIVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O4/c1-2-37-16-7-9-31(12-16)19-8-10-32-22(29-19)17(11-27-32)23(34)28-18-13-33(30-20(18)21(25)26)15-5-3-14(4-6-15)24(35)36/h3-6,8,10-11,13,16,21H,2,7,9,12H2,1H3,(H,28,34)(H,35,36).

What are the key properties of 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid?

4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid has a molecular weight of 511.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(difluoromethyl)-4-[[5-(3-ethoxypyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 166801127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).