4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

C27H28ClN7O2 — CID 134435488

About 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134435488) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 134435488
• Molecular Formula: C27H28ClN7O2
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.20
• IUPAC Name: 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CC[C@H](O)COc1cc(-c2ccc(N3CCN(Cc4ccc(Cl)cn4)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C27H28ClN7O2/c1-2-23(36)18-37-24-11-25(27-20(12-29)14-32-35(27)17-24)19-3-6-26(31-13-19)34-9-7-33(8-10-34)16-22-5-4-21(28)15-30-22/h3-6,11,13-15,17,23,36H,2,7-10,16,18H2,1H3/t23-/m0/s1
• InChIKey: VDEXLTCIWBSORV-QHCPKHFHSA-N
• XLogP: 3.79
• TPSA: 102.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134435488) is 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is CC[C@H](O)COc1cc(-c2ccc(N3CCN(Cc4ccc(Cl)cn4)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is VDEXLTCIWBSORV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28ClN7O2/c1-2-23(36)18-37-24-11-25(27-20(12-29)14-32-35(27)17-24)19-3-6-26(31-13-19)34-9-7-33(8-10-34)16-22-5-4-21(28)15-30-22/h3-6,11,13-15,17,23,36H,2,7-10,16,18H2,1H3/t23-/m0/s1.

What are the key properties of 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 518.02 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[(2S)-2-hydroxybutoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134435488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).