4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C33H35N9O2S — CID 167603713

About 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167603713) has the molecular formula C33H35N9O2S and a molecular weight of 621.77 g/mol. Its IUPAC name is 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 167603713
• Molecular Formula: C33H35N9O2S
• Molecular Weight: 621.77 g/mol
• Exact Mass: 621.26
• IUPAC Name: 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1ccc(CN=S2(=O)CCN(c3ccc(-c4cc(-c5cnn(C6CCNCC6)c5)cn5ncc(C#N)c45)cn3)CC2)cc1
• InChI: InChI=1S/C33H35N9O2S/c1-44-30-5-2-24(3-6-30)18-39-45(43)14-12-40(13-15-45)32-7-4-25(19-36-32)31-16-26(22-42-33(31)27(17-34)20-38-42)28-21-37-41(23-28)29-8-10-35-11-9-29/h2-7,16,19-23,29,35H,8-15,18H2,1H3
• InChIKey: JZJNXSXXVKIAQC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 125.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.77
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167603713) is 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN=S2(=O)CCN(c3ccc(-c4cc(-c5cnn(C6CCNCC6)c5)cn5ncc(C#N)c45)cn3)CC2)cc1.

What is the InChIKey of 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is JZJNXSXXVKIAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O2S/c1-44-30-5-2-24(3-6-30)18-39-45(43)14-12-40(13-15-45)32-7-4-25(19-36-32)31-16-26(22-42-33(31)27(17-34)20-38-42)28-21-37-41(23-28)29-8-10-35-11-9-29/h2-7,16,19-23,29,35H,8-15,18H2,1H3.

What are the key properties of 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 621.77 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167603713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).