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

C24H27N5O2 — CID 135390592

IUPAC4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(2-methyl-4-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1cc(-n2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)cn2)ccn1
InChIInChI=1S/C24H27N5O2/c1-15-8-19(6-7-25-15)29-12-18(9-26-29)11-28-10-16(2)27-23(13-28)20-4-5-21-22(17(20)3)14-31-24(21)30/h4-9,12,16,23,27H,10-11,13-14H2,1-3H3/t16-,23-/m0/s1
InChIKeyUHCDBTFXHUXRCE-HJPURHCSSA-N
MW417.51 g/mol
LogP3.09
Rot. Bonds4

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

4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(2-methyl-4-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one (PubChem CID 135390592) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(2-methyl-4-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-(2-methyl-4-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
PubChem CID135390592
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(2-methyl-4-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1cc(-n2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)cn2)ccn1
InChIInChI=1S/C24H27N5O2/c1-15-8-19(6-7-25-15)29-12-18(9-26-29)11-28-10-16(2)27-23(13-28)20-4-5-21-22(17(20)3)14-31-24(21)30/h4-9,12,16,23,27H,10-11,13-14H2,1-3H3/t16-,23-/m0/s1
InChIKeyUHCDBTFXHUXRCE-HJPURHCSSA-N
XLogP3.09
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10501449, Example 83-I
CID 137351107
Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 11508699
2-fluoro-4-[5-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]benzonitrile
CID 91810383
4-methyl-5-[2-[1-(1-oxo-3H-2-benzofuran-5-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethyl]-3H-2-benzofuran-1-one
CID 118189030
US10501449, Example 244-II
CID 137351184
US10501449, Example 2-I
CID 137351580
Ethyl 4-[1-(pyridin-2-ylmethyl)indazol-3-yl]benzoate
CID 44451921
1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 155529339
US10501449, Example 127-I
CID 137350966
Ethyl 4-[1-(pyridin-4-ylmethyl)indazol-3-yl]benzoate
CID 44451896
Ethyl 4-[1-(pyridin-3-ylmethyl)indazol-3-yl]benzoate
CID 44451899
Methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
CID 72546772

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(2-methyl-4-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-(2-methyl-4-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one (CID 135390592) is 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(2-methyl-4-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-(2-methyl-4-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-(2-methyl-4-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one is Cc1cc(-n2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)cn2)ccn1.
What is the InChIKey of 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(2-methyl-4-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is UHCDBTFXHUXRCE-HJPURHCSSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-15-8-19(6-7-25-15)29-12-18(9-26-29)11-28-10-16(2)27-23(13-28)20-4-5-21-22(17(20)3)14-31-24(21)30/h4-9,12,16,23,27H,10-11,13-14H2,1-3H3/t16-,23-/m0/s1.
What are the key properties of 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(2-methyl-4-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(2-methyl-4-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 417.51 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(2-methyl-4-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 135390592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).