(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

C24H25FN4O3 — CID 131987307

IUPAC(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
SMILESCNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C24H25FN4O3/c1-26-24(31)19-11-17(23(30)27-9-8-15-13-28-29(2)14-15)10-18-21(16-6-4-3-5-7-16)20(12-25)32-22(18)19/h3-7,10-11,13-14,20-21H,8-9,12H2,1-2H3,(H,26,31)(H,27,30)/t20-,21+/m1/s1
InChIKeyGJAKSNJECLXWRD-RTWAWAEBSA-N
MW436.49 g/mol
LogP2.61
Rot. Bonds7

About (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

(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 (PubChem CID 131987307) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131987307
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name(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
SMILESCNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C24H25FN4O3/c1-26-24(31)19-11-17(23(30)27-9-8-15-13-28-29(2)14-15)10-18-21(16-6-4-3-5-7-16)20(12-25)32-22(18)19/h3-7,10-11,13-14,20-21H,8-9,12H2,1-2H3,(H,26,31)(H,27,30)/t20-,21+/m1/s1
InChIKeyGJAKSNJECLXWRD-RTWAWAEBSA-N
XLogP2.61
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
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
(2S,3S)-5-N-[3-(1,3-dioxan-2-yl)propyl]-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide;isoindole-1,3-dione;molecular hydrogen
CID 145379700
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
(2S,3S)-2-(fluoromethyl)-5-N-[(2R)-2-(3-hydroxypropyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138655398
(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138618845
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
(3R)-3-fluoro-3-[2-[[(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl]piperidine-1-carboxylic acid
CID 175208739
(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987122
(2R,3S)-5-N-[2-(4,4-difluoropiperidin-3-yl)ethyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987196

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1O[C@H](CF)[C@H]2c1ccccc1.
What is the InChIKey of (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?
The InChIKey is GJAKSNJECLXWRD-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-26-24(31)19-11-17(23(30)27-9-8-15-13-28-29(2)14-15)10-18-21(16-6-4-3-5-7-16)20(12-25)32-22(18)19/h3-7,10-11,13-14,20-21H,8-9,12H2,1-2H3,(H,26,31)(H,27,30)/t20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.49 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131987307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).