5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C23H26F2N6O3 — CID 139449691

About 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 139449691) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 139449691
• Molecular Formula: C23H26F2N6O3
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.20
• IUPAC Name: 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: O=C(O)c1c(NCCN2CCOCC2)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
• InChI: InChI=1S/C23H26F2N6O3/c24-15-3-4-17(25)16(14-15)18-2-1-7-30(18)19-5-8-31-22(27-19)20(23(32)33)21(28-31)26-6-9-29-10-12-34-13-11-29/h3-5,8,14,18H,1-2,6-7,9-13H2,(H,26,28)(H,32,33)/t18-/m1/s1
• InChIKey: ZSGZSBNOYCANDC-GOSISDBHSA-N
• XLogP: 2.79
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 139449691) is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1c(NCCN2CCOCC2)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.

What is the InChIKey of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is ZSGZSBNOYCANDC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26F2N6O3/c24-15-3-4-17(25)16(14-15)18-2-1-7-30(18)19-5-8-31-22(27-19)20(23(32)33)21(28-31)26-6-9-29-10-12-34-13-11-29/h3-5,8,14,18H,1-2,6-7,9-13H2,(H,26,28)(H,32,33)/t18-/m1/s1.

What are the key properties of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 472.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 139449691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).