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

C32H44N8O3 — CID 134506108

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

tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 134506108) has the molecular formula C32H44N8O3 and a molecular weight of 588.76 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 134506108
• Molecular Formula: C32H44N8O3
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.35
• IUPAC Name: tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CCN(C)[C@@H](C)C4)(NC(=O)OC(C)(C)C)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C32H44N8O3/c1-7-42-26-16-27(29-25(17-33)19-35-40(29)21-26)24-8-9-28(34-18-24)39-12-10-32(11-13-39,36-30(41)43-31(3,4)5)22-38-15-14-37(6)23(2)20-38/h8-9,16,18-19,21,23H,7,10-15,20,22H2,1-6H3,(H,36,41)/t23-/m0/s1
• InChIKey: BENMRSDBXGACRG-QHCPKHFHSA-N
• XLogP: 4.17
• TPSA: 111.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate (CID 134506108) is tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate.

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

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

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

The InChIKey is BENMRSDBXGACRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H44N8O3/c1-7-42-26-16-27(29-25(17-33)19-35-40(29)21-26)24-8-9-28(34-18-24)39-12-10-32(11-13-39,36-30(41)43-31(3,4)5)22-38-15-14-37(6)23(2)20-38/h8-9,16,18-19,21,23H,7,10-15,20,22H2,1-6H3,(H,36,41)/t23-/m0/s1.

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

tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 588.76 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 134506108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).