6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

C25H25N5O3 — CID 137351134

IUPAC6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CC[C@@H](O)[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C25H25N5O3/c1-15-7-24(27-10-18(15)8-26)30-12-17(9-28-30)11-29-6-5-23(31)21(13-29)19-3-4-20-22(16(19)2)14-33-25(20)32/h3-4,7,9-10,12,21,23,31H,5-6,11,13-14H2,1-2H3/t21-,23+/m0/s1
InChIKeyOBXNXAOEDFSFFT-JTHBVZDNSA-N
MW443.51 g/mol
LogP2.78
Rot. Bonds4

About 6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 137351134) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID137351134
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CC[C@@H](O)[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C25H25N5O3/c1-15-7-24(27-10-18(15)8-26)30-12-17(9-28-30)11-29-6-5-23(31)21(13-29)19-3-4-20-22(16(19)2)14-33-25(20)32/h3-4,7,9-10,12,21,23,31H,5-6,11,13-14H2,1-2H3/t21-,23+/m0/s1
InChIKeyOBXNXAOEDFSFFT-JTHBVZDNSA-N
XLogP2.78
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 137351134) is 6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-n2cc(CN3CC[C@@H](O)[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N.
What is the InChIKey of 6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is OBXNXAOEDFSFFT-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-15-7-24(27-10-18(15)8-26)30-12-17(9-28-30)11-29-6-5-23(31)21(13-29)19-3-4-20-22(16(19)2)14-33-25(20)32/h3-4,7,9-10,12,21,23,31H,5-6,11,13-14H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of 6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 443.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 137351134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).