4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C29H26N8O2 — CID 126740487

IUPAC4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCn1cc(-c2cc(-c3ccc(N4CCN(C(=O)[C@@H](O)c5ccccc5)CC4)nc3)c3c(C#N)cnn3c2)cn1
InChIInChI=1S/C29H26N8O2/c1-34-18-24(17-32-34)22-13-25(27-23(14-30)16-33-37(27)19-22)21-7-8-26(31-15-21)35-9-11-36(12-10-35)29(39)28(38)20-5-3-2-4-6-20/h2-8,13,15-19,28,38H,9-12H2,1H3/t28-/m0/s1
InChIKeyUQNWLEZWHWJFHJ-NDEPHWFRSA-N
MW518.58 g/mol
LogP3.05
Rot. Bonds5

About 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 126740487) has the molecular formula C29H26N8O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID126740487
Molecular FormulaC29H26N8O2
Molecular Weight518.58 g/mol
Exact Mass518.22
IUPAC Name4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCn1cc(-c2cc(-c3ccc(N4CCN(C(=O)[C@@H](O)c5ccccc5)CC4)nc3)c3c(C#N)cnn3c2)cn1
InChIInChI=1S/C29H26N8O2/c1-34-18-24(17-32-34)22-13-25(27-23(14-30)16-33-37(27)19-22)21-7-8-26(31-15-21)35-9-11-36(12-10-35)29(39)28(38)20-5-3-2-4-6-20/h2-8,13,15-19,28,38H,9-12H2,1H3/t28-/m0/s1
InChIKeyUQNWLEZWHWJFHJ-NDEPHWFRSA-N
XLogP3.05
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 126740487) is 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is Cn1cc(-c2cc(-c3ccc(N4CCN(C(=O)[C@@H](O)c5ccccc5)CC4)nc3)c3c(C#N)cnn3c2)cn1.
What is the InChIKey of 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is UQNWLEZWHWJFHJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26N8O2/c1-34-18-24(17-32-34)22-13-25(27-23(14-30)16-33-37(27)19-22)21-7-8-26(31-15-21)35-9-11-36(12-10-35)29(39)28(38)20-5-3-2-4-6-20/h2-8,13,15-19,28,38H,9-12H2,1H3/t28-/m0/s1.
What are the key properties of 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 518.58 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 126740487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).