(2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C24H26N4O3 — CID 131987308

IUPAC(2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C24H26N4O3/c1-15-21(17-7-5-4-6-8-17)19-11-18(12-20(22(19)31-15)24(30)25-2)23(29)26-10-9-16-13-27-28(3)14-16/h4-8,11-15,21H,9-10H2,1-3H3,(H,25,30)(H,26,29)/t15-,21+/m1/s1
InChIKeyRKNXJKZVRGRRHV-VFNWGFHPSA-N
MW418.50 g/mol
LogP2.66
Rot. Bonds6

About (2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 131987308) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID131987308
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C24H26N4O3/c1-15-21(17-7-5-4-6-8-17)19-11-18(12-20(22(19)31-15)24(30)25-2)23(29)26-10-9-16-13-27-28(3)14-16/h4-8,11-15,21H,9-10H2,1-3H3,(H,25,30)(H,26,29)/t15-,21+/m1/s1
InChIKeyRKNXJKZVRGRRHV-VFNWGFHPSA-N
XLogP2.66
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987307
5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987146
(2S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320740
(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987122
(2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320585
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
2-(2-hydroxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 78990918
4-hydroxy-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 103951812
5-N-[2-(2,2-dihydroxythian-4-yl)ethyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987326
2-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]quinoline-4-carboxamide
CID 51083364
(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320595
3-chloro-4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 47291440

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 131987308) is (2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1O[C@H](C)[C@H]2c1ccccc1.
What is the InChIKey of (2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is RKNXJKZVRGRRHV-VFNWGFHPSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-21(17-7-5-4-6-8-17)19-11-18(12-20(22(19)31-15)24(30)25-2)23(29)26-10-9-16-13-27-28(3)14-16/h4-8,11-15,21H,9-10H2,1-3H3,(H,25,30)(H,26,29)/t15-,21+/m1/s1.
What are the key properties of (2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 131987308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).