2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid

C30H32FN5O5 — CID 135204289

About 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid

2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid (PubChem CID 135204289) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
• PubChem CID: 135204289
• Molecular Formula: C30H32FN5O5
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.24
• IUPAC Name: 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
• SMILES: COc1ccc(Cn2nc(NC3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(C(=O)O)c(F)c4)ccnc32)cc1
• InChI: InChI=1S/C30H32FN5O5/c1-30(2,3)41-29(39)35-14-12-20(17-35)33-26-25-22(19-7-10-23(28(37)38)24(31)15-19)11-13-32-27(25)36(34-26)16-18-5-8-21(40-4)9-6-18/h5-11,13,15,20H,12,14,16-17H2,1-4H3,(H,33,34)(H,37,38)
• InChIKey: WTXPHXLLFZREQL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid?

The IUPAC name of 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid (CID 135204289) is 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid.

What is the SMILES notation for 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid?

The canonical SMILES for 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid is COc1ccc(Cn2nc(NC3CCN(C(=O)OC(C)(C)C)C3)c3c(-c4ccc(C(=O)O)c(F)c4)ccnc32)cc1.

What is the InChIKey of 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid?

The InChIKey is WTXPHXLLFZREQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-30(2,3)41-29(39)35-14-12-20(17-35)33-26-25-22(19-7-10-23(28(37)38)24(31)15-19)11-13-32-27(25)36(34-26)16-18-5-8-21(40-4)9-6-18/h5-11,13,15,20H,12,14,16-17H2,1-4H3,(H,33,34)(H,37,38).

What are the key properties of 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid?

2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 561.61 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 135204289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).