4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid

C32H31FN8O5 — CID 118140568

About 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid

4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid (PubChem CID 118140568) has the molecular formula C32H31FN8O5 and a molecular weight of 626.65 g/mol. Its IUPAC name is 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid
• PubChem CID: 118140568
• Molecular Formula: C32H31FN8O5
• Molecular Weight: 626.65 g/mol
• Exact Mass: 626.24
• IUPAC Name: 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid
• SMILES: N#CCC(=O)N1CCCC(Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(C(=O)OC4CCN(C(=O)O)CC4)cc3)c2F)C1
• InChI: InChI=1S/C32H31FN8O5/c33-27-28(20-6-8-21(9-7-20)31(43)46-23-11-16-39(17-12-23)32(44)45)37-29(24-18-35-41-15-2-1-5-25(24)41)38-30(27)36-22-4-3-14-40(19-22)26(42)10-13-34/h1-2,5-9,15,18,22-23H,3-4,10-12,14,16-17,19H2,(H,44,45)(H,36,37,38)
• InChIKey: PYNGAYZNBAYMOP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 166.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.65
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid (CID 118140568) is 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid is N#CCC(=O)N1CCCC(Nc2nc(-c3cnn4ccccc34)nc(-c3ccc(C(=O)OC4CCN(C(=O)O)CC4)cc3)c2F)C1.

What is the InChIKey of 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid?

The InChIKey is PYNGAYZNBAYMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O5/c33-27-28(20-6-8-21(9-7-20)31(43)46-23-11-16-39(17-12-23)32(44)45)37-29(24-18-35-41-15-2-1-5-25(24)41)38-30(27)36-22-4-3-14-40(19-22)26(42)10-13-34/h1-2,5-9,15,18,22-23H,3-4,10-12,14,16-17,19H2,(H,44,45)(H,36,37,38).

What are the key properties of 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid?

4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid has a molecular weight of 626.65 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 118140568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).