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

C25H26N6O3 — CID 137351263

IUPAC6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3C[C@H](CO)N[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C25H26N6O3/c1-15-5-24(27-8-18(15)6-26)31-10-17(7-28-31)9-30-11-19(13-32)29-23(12-30)20-3-4-21-22(16(20)2)14-34-25(21)33/h3-5,7-8,10,19,23,29,32H,9,11-14H2,1-2H3/t19-,23+/m1/s1
InChIKeyRSBLZQHQMSKBPM-XXBNENTESA-N
MW458.52 g/mol
LogP1.93
Rot. Bonds5

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

6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 137351263) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID137351263
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3C[C@H](CO)N[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C25H26N6O3/c1-15-5-24(27-8-18(15)6-26)31-10-17(7-28-31)9-30-11-19(13-32)29-23(12-30)20-3-4-21-22(16(20)2)14-34-25(21)33/h3-5,7-8,10,19,23,29,32H,9,11-14H2,1-2H3/t19-,23+/m1/s1
InChIKeyRSBLZQHQMSKBPM-XXBNENTESA-N
XLogP1.93
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

US10501449, Example 83-I
CID 137351107
US10723723, Example 35
CID 134523724
US10501449, Example 1-I
CID 137350993
US10501449, Example 110-I
CID 137351134
US10501449, Example 244-II
CID 137351184
US10501449, Example 2-I
CID 137351580
US10723723, Example 93
CID 139388202
6-[8-[(2R)-2-amino-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile
CID 122191613
5-[(7S,9aS)-2-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-4-methyl-3H-2-benzofuran-1-one
CID 134134165
1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 155529339
5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557521
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557672

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 137351263) is 6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-n2cc(CN3C[C@H](CO)N[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N.
What is the InChIKey of 6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is RSBLZQHQMSKBPM-XXBNENTESA-N. The full InChI is InChI=1S/C25H26N6O3/c1-15-5-24(27-8-18(15)6-26)31-10-17(7-28-31)9-30-11-19(13-32)29-23(12-30)20-3-4-21-22(16(20)2)14-34-25(21)33/h3-5,7-8,10,19,23,29,32H,9,11-14H2,1-2H3/t19-,23+/m1/s1.
What are the key properties of 6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 458.52 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3R,5R)-3-(hydroxymethyl)-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 137351263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).