4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C29H30ClN7O2 — CID 134436424

About 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134436424) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 134436424
• Molecular Formula: C29H30ClN7O2
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.21
• IUPAC Name: 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CCOc1cc(-c2ccc(N3CCN(C(=O)[C@@H](c4cccc(Cl)c4)N(C)C)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C29H30ClN7O2/c1-4-39-24-15-25(27-22(16-31)18-33-37(27)19-24)21-8-9-26(32-17-21)35-10-12-36(13-11-35)29(38)28(34(2)3)20-6-5-7-23(30)14-20/h5-9,14-15,17-19,28H,4,10-13H2,1-3H3/t28-/m1/s1
• InChIKey: OSPIOOAIQOTFCG-MUUNZHRXSA-N
• XLogP: 4.27
• TPSA: 90.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134436424) is 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1cc(-c2ccc(N3CCN(C(=O)[C@@H](c4cccc(Cl)c4)N(C)C)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is OSPIOOAIQOTFCG-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-4-39-24-15-25(27-22(16-31)18-33-37(27)19-24)21-8-9-26(32-17-21)35-10-12-36(13-11-35)29(38)28(34(2)3)20-6-5-7-23(30)14-20/h5-9,14-15,17-19,28H,4,10-13H2,1-3H3/t28-/m1/s1.

What are the key properties of 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 544.06 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(2R)-2-(3-chlorophenyl)-2-(dimethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134436424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).