propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate

C32H43N7O3 — CID 148856587

About propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate

propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate (PubChem CID 148856587) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate
• PubChem CID: 148856587
• Molecular Formula: C32H43N7O3
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.34
• IUPAC Name: propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate
• SMILES: CCOc1cc(-c2ccc(N3CCC(CC(=O)OC(C)C)(CN4CCN(CC)CC4)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C32H43N7O3/c1-5-36-13-15-37(16-14-36)23-32(18-30(40)42-24(3)4)9-11-38(12-10-32)29-8-7-25(20-34-29)28-17-27(41-6-2)22-39-31(28)26(19-33)21-35-39/h7-8,17,20-22,24H,5-6,9-16,18,23H2,1-4H3
• InChIKey: OYMGJDFQIBQLAE-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 99.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate?

The IUPAC name of propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate (CID 148856587) is propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate?

The canonical SMILES for propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate is CCOc1cc(-c2ccc(N3CCC(CC(=O)OC(C)C)(CN4CCN(CC)CC4)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate?

The InChIKey is OYMGJDFQIBQLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3/c1-5-36-13-15-37(16-14-36)23-32(18-30(40)42-24(3)4)9-11-38(12-10-32)29-8-7-25(20-34-29)28-17-27(41-6-2)22-39-31(28)26(19-33)21-35-39/h7-8,17,20-22,24H,5-6,9-16,18,23H2,1-4H3.

What are the key properties of propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate?

propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate has a molecular weight of 573.74 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 148856587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).