[5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

C31H29FN4O4 — CID 59825027

About [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

[5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59825027) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 59825027
• Molecular Formula: C31H29FN4O4
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.22
• IUPAC Name: [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: COc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(-c3cccc(C(O)c4ncccc4F)c3)cc12
• InChI: InChI=1S/C31H29FN4O4/c1-31(2,3)30(38)40-18-36-29-23(26(35-36)22-11-5-6-13-25(22)39-4)16-21(17-34-29)19-9-7-10-20(15-19)28(37)27-24(32)12-8-14-33-27/h5-17,28,37H,18H2,1-4H3
• InChIKey: LHZPQAPBWIPQKS-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (CID 59825027) is [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccccc1-c1nn(COC(=O)C(C)(C)C)c2ncc(-c3cccc(C(O)c4ncccc4F)c3)cc12.

What is the InChIKey of [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is LHZPQAPBWIPQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-31(2,3)30(38)40-18-36-29-23(26(35-36)22-11-5-6-13-25(22)39-4)16-21(17-34-29)19-9-7-10-20(15-19)28(37)27-24(32)12-8-14-33-27/h5-17,28,37H,18H2,1-4H3.

What are the key properties of [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

[5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 540.60 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[(3-fluoro-2-pyridinyl)-hydroxymethyl]phenyl]-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59825027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).