4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile

C25H26N6O2 — CID 137351102

IUPAC4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CCNC(c4ccc5c(c4C)COC5=O)C3C)cn2)ncc1C#N
InChIInChI=1S/C25H26N6O2/c1-15-8-23(28-11-19(15)9-26)31-13-18(10-29-31)12-30-7-6-27-24(17(30)3)20-4-5-21-22(16(20)2)14-33-25(21)32/h4-5,8,10-11,13,17,24,27H,6-7,12,14H2,1-3H3
InChIKeyGWUUGKSEIAEARJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.96
Rot. Bonds4

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

4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile (PubChem CID 137351102) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
PubChem CID137351102
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CCNC(c4ccc5c(c4C)COC5=O)C3C)cn2)ncc1C#N
InChIInChI=1S/C25H26N6O2/c1-15-8-23(28-11-19(15)9-26)31-13-18(10-29-31)12-30-7-6-27-24(17(30)3)20-4-5-21-22(16(20)2)14-33-25(21)32/h4-5,8,10-11,13,17,24,27H,6-7,12,14H2,1-3H3
InChIKeyGWUUGKSEIAEARJ-UHFFFAOYSA-N
XLogP2.96
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10501449, Example 83-I
CID 137351107
US10723723, Example 35
CID 134523724
4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331668
5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087454
4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087469
4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
CID 69087541
5-[1-fluoro-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 69087545
5-[2-(1-{[6-(1H-tetrazol-1-yl)pyridin-3-yl]acetyl}piperidin-4-yl)ethyl]-2-benzofuran-1(3H)-one
CID 71516677
US10501449, Example 1-I
CID 137350993
US10501449, Example 110-I
CID 137351134
US10501449, Example 244-II
CID 137351184
US10501449, Example 2-I
CID 137351580

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile (CID 137351102) is 4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile is Cc1cc(-n2cc(CN3CCNC(c4ccc5c(c4C)COC5=O)C3C)cn2)ncc1C#N.
What is the InChIKey of 4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is GWUUGKSEIAEARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-15-8-23(28-11-19(15)9-26)31-13-18(10-29-31)12-30-7-6-27-24(17(30)3)20-4-5-21-22(16(20)2)14-33-25(21)32/h4-5,8,10-11,13,17,24,27H,6-7,12,14H2,1-3H3.
What are the key properties of 4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 442.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[[2-methyl-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137351102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).