Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C₃₇H₄₃FN₁₀O₃ — CID 118140421

About Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate

Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 118140421) has the molecular formula C₃₇H₄₃FN₁₀O₃ and a molecular weight of 694.82 g/mol. Its IUPAC name is benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 118140421
• Molecular Formula: C₃₇H₄₃FN₁₀O₃
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.35
• IUPAC Name: benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCC(CN4CCN(C(=O)OCc5ccccc5)CC4)CC3)c2F)C1
• InChI: InChI=1S/C37H43FN10O3/c38-33-35(41-29-9-6-15-47(25-29)32(49)11-14-39)42-34(30-23-40-48-16-5-4-10-31(30)48)43-36(33)45-17-12-27(13-18-45)24-44-19-21-46(22-20-44)37(50)51-26-28-7-2-1-3-8-28/h1-5,7-8,10,16,23,27,29H,6,9,11-13,15,17-22,24-26H2,(H,41,42,43)/t29-/m1/s1
• InChIKey: YHLGMJNNULKTAT-GDLZYMKVSA-N
• XLogP: 4.42
• TPSA: 135.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 118140421) is benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCC(CN4CCN(C(=O)OCc5ccccc5)CC4)CC3)c2F)C1.

What is the InChIKey of Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is YHLGMJNNULKTAT-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H43FN10O3/c38-33-35(41-29-9-6-15-47(25-29)32(49)11-14-39)42-34(30-23-40-48-16-5-4-10-31(30)48)43-36(33)45-17-12-27(13-18-45)24-44-19-21-46(22-20-44)37(50)51-26-28-7-2-1-3-8-28/h1-5,7-8,10,16,23,27,29H,6,9,11-13,15,17-22,24-26H2,(H,41,42,43)/t29-/m1/s1.

What are the key properties of Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 694.82 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 4-[[1-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118140421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118140421 — identifiers, structure, computed properties (public domain)

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