propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate

C30H40N8O3 — CID 134506247

About propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate

propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 134506247) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 134506247
• Molecular Formula: C30H40N8O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.32
• IUPAC Name: propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CCN[C@@H](C)C4)(NC(=O)OC(C)C)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C30H40N8O3/c1-5-40-25-14-26(28-24(15-31)17-34-38(28)19-25)23-6-7-27(33-16-23)37-11-8-30(9-12-37,35-29(39)41-21(2)3)20-36-13-10-32-22(4)18-36/h6-7,14,16-17,19,21-22,32H,5,8-13,18,20H2,1-4H3,(H,35,39)/t22-/m0/s1
• InChIKey: BFTQBSPNIZRHHJ-QFIPXVFZSA-N
• XLogP: 3.43
• TPSA: 120.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate (CID 134506247) is propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate.

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

The canonical SMILES for propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate is CCOc1cc(-c2ccc(N3CCC(CN4CCN[C@@H](C)C4)(NC(=O)OC(C)C)CC3)nc2)c2c(C#N)cnn2c1.

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

The InChIKey is BFTQBSPNIZRHHJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H40N8O3/c1-5-40-25-14-26(28-24(15-31)17-34-38(28)19-25)23-6-7-27(33-16-23)37-11-8-30(9-12-37,35-29(39)41-21(2)3)20-36-13-10-32-22(4)18-36/h6-7,14,16-17,19,21-22,32H,5,8-13,18,20H2,1-4H3,(H,35,39)/t22-/m0/s1.

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

propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 560.70 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 134506247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).