2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid

C29H25F2N5O3S — CID 160920001

About 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid

2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 160920001) has the molecular formula C29H25F2N5O3S and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 160920001
• Molecular Formula: C29H25F2N5O3S
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.16
• IUPAC Name: 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: COc1ccc(CCc2nn3ccc(N4CCCC4c4cc(F)ccc4F)nc3c2-c2nc(C(=O)O)cs2)cc1
• InChI: InChI=1S/C29H25F2N5O3S/c1-39-19-8-4-17(5-9-19)6-11-22-26(28-32-23(16-40-28)29(37)38)27-33-25(12-14-36(27)34-22)35-13-2-3-24(35)20-15-18(30)7-10-21(20)31/h4-5,7-10,12,14-16,24H,2-3,6,11,13H2,1H3,(H,37,38)
• InChIKey: SRXCNZNDBIFXNP-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 92.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid (CID 160920001) is 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid is COc1ccc(CCc2nn3ccc(N4CCCC4c4cc(F)ccc4F)nc3c2-c2nc(C(=O)O)cs2)cc1.

What is the InChIKey of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is SRXCNZNDBIFXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O3S/c1-39-19-8-4-17(5-9-19)6-11-22-26(28-32-23(16-40-28)29(37)38)27-33-25(12-14-36(27)34-22)35-13-2-3-24(35)20-15-18(30)7-10-21(20)31/h4-5,7-10,12,14-16,24H,2-3,6,11,13H2,1H3,(H,37,38).

What are the key properties of 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid?

2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 561.61 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 160920001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).