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

C24H22N6O3 — CID 137350964

IUPAC4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CC(=O)N[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C24H22N6O3/c1-14-5-22(26-8-17(14)6-25)30-10-16(7-27-30)9-29-11-21(28-23(31)12-29)18-3-4-19-20(15(18)2)13-33-24(19)32/h3-5,7-8,10,21H,9,11-13H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyHFJPFNAKIMFQKB-NRFANRHFSA-N
MW442.48 g/mol
LogP2.10
Rot. Bonds4

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

4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile (PubChem CID 137350964) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
PubChem CID137350964
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CC(=O)N[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C24H22N6O3/c1-14-5-22(26-8-17(14)6-25)30-10-16(7-27-30)9-29-11-21(28-23(31)12-29)18-3-4-19-20(15(18)2)13-33-24(19)32/h3-5,7-8,10,21H,9,11-13H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyHFJPFNAKIMFQKB-NRFANRHFSA-N
XLogP2.10
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10501449, Example 83-I
CID 137351107
4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331668
4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087446
4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087450
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
methyl 1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
CID 86279298
6-(8-(2-(4-Methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)ethyl)-3-oxo-2,8-diazaspiro[4.5]decan-2-yl)nicotinonitrile
CID 117852415
US10501449, Example 1-I
CID 137350993

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile (CID 137350964) is 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile is Cc1cc(-n2cc(CN3CC(=O)N[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N.
What is the InChIKey of 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is HFJPFNAKIMFQKB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-14-5-22(26-8-17(14)6-25)30-10-16(7-27-30)9-29-11-21(28-23(31)12-29)18-3-4-19-20(15(18)2)13-33-24(19)32/h3-5,7-8,10,21H,9,11-13H2,1-2H3,(H,28,31)/t21-/m0/s1.
What are the key properties of 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 442.48 g/mol, XLogP of 2.10, 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-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137350964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).