4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one

C24H27N5O4S — CID 137351049

IUPAC4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3cnn(-c4ccc(S(C)(=O)=O)cn4)c3)C[C@H](C)N2)ccc2c1COC2=O
InChIInChI=1S/C24H27N5O4S/c1-15-10-28(13-22(27-15)19-5-6-20-21(16(19)2)14-33-24(20)30)11-17-8-26-29(12-17)23-7-4-18(9-25-23)34(3,31)32/h4-9,12,15,22,27H,10-11,13-14H2,1-3H3/t15-,22-/m0/s1
InChIKeyZWOXPERPWOOHJU-NYHFZMIOSA-N
MW481.58 g/mol
LogP2.18
Rot. Bonds5

About 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one

4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one (PubChem CID 137351049) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
PubChem CID137351049
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3cnn(-c4ccc(S(C)(=O)=O)cn4)c3)C[C@H](C)N2)ccc2c1COC2=O
InChIInChI=1S/C24H27N5O4S/c1-15-10-28(13-22(27-15)19-5-6-20-21(16(19)2)14-33-24(20)30)11-17-8-26-29(12-17)23-7-4-18(9-25-23)34(3,31)32/h4-9,12,15,22,27H,10-11,13-14H2,1-3H3/t15-,22-/m0/s1
InChIKeyZWOXPERPWOOHJU-NYHFZMIOSA-N
XLogP2.18
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

N-methyl-N-[6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-2-pyridinyl]methanesulfonamide
CID 137350616
5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137350864
3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile
CID 158412576
3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 137350989
4-methyl-2-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyrimidine-5-carbonitrile
CID 137350996
5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 170287292
4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 146461884
4-methoxy-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile
CID 137351126
2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile
CID 137351128
5-[4-[[6-(3-methoxypyrazol-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 146461845
6-[4-[[(6R)-2,2-dimethyl-6-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 177375894
6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile
CID 137351018

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one (CID 137351049) is 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one is Cc1c([C@@H]2CN(Cc3cnn(-c4ccc(S(C)(=O)=O)cn4)c3)C[C@H](C)N2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is ZWOXPERPWOOHJU-NYHFZMIOSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-15-10-28(13-22(27-15)19-5-6-20-21(16(19)2)14-33-24(20)30)11-17-8-26-29(12-17)23-7-4-18(9-25-23)34(3,31)32/h4-9,12,15,22,27H,10-11,13-14H2,1-3H3/t15-,22-/m0/s1.
What are the key properties of 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 481.58 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 137351049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).