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

C31H33FN10O3 — CID 118140545

About 4-[4-[[[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]methyl]phenyl]piperazine-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]amino]methyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 118140545) has the molecular formula C31H33FN10O3 and a molecular weight of 612.67 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]amino]methyl]phenyl]piperazine-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]amino]methyl]phenyl]piperazine-1-carboxylic acid
• PubChem CID: 118140545
• Molecular Formula: C31H33FN10O3
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.27
• IUPAC Name: 4-[4-[[[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylic acid
• SMILES: N#CCC(=O)N1CCCC(Nc2nc(-c3cnn4ccccc34)nc(NCc3ccc(N4CCN(C(=O)O)CC4)cc3)c2F)C1
• InChI: InChI=1S/C31H33FN10O3/c32-27-29(34-18-21-6-8-23(9-7-21)39-14-16-40(17-15-39)31(44)45)37-28(24-19-35-42-13-2-1-5-25(24)42)38-30(27)36-22-4-3-12-41(20-22)26(43)10-11-33/h1-2,5-9,13,19,22H,3-4,10,12,14-18,20H2,(H,44,45)(H2,34,36,37,38)
• InChIKey: BCBMOTCDYKQMJF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 155.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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]amino]methyl]phenyl]piperazine-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]amino]methyl]phenyl]piperazine-1-carboxylic acid (CID 118140545) is 4-[4-[[[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]methyl]phenyl]piperazine-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]amino]methyl]phenyl]piperazine-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]amino]methyl]phenyl]piperazine-1-carboxylic acid is N#CCC(=O)N1CCCC(Nc2nc(-c3cnn4ccccc34)nc(NCc3ccc(N4CCN(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]amino]methyl]phenyl]piperazine-1-carboxylic acid?

The InChIKey is BCBMOTCDYKQMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN10O3/c32-27-29(34-18-21-6-8-23(9-7-21)39-14-16-40(17-15-39)31(44)45)37-28(24-19-35-42-13-2-1-5-25(24)42)38-30(27)36-22-4-3-12-41(20-22)26(43)10-11-33/h1-2,5-9,13,19,22H,3-4,10,12,14-18,20H2,(H,44,45)(H2,34,36,37,38).

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]amino]methyl]phenyl]piperazine-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]amino]methyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 612.67 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 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]amino]methyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118140545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).