(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C22H21FN4O3 — CID 131987267

IUPAC(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)Nc2cnn(C)c2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C22H21FN4O3/c1-24-22(29)17-9-14(21(28)26-15-11-25-27(2)12-15)8-16-19(13-6-4-3-5-7-13)18(10-23)30-20(16)17/h3-9,11-12,18-19H,10H2,1-2H3,(H,24,29)(H,26,28)/t18-,19+/m1/s1
InChIKeyCZJDPXFJTHSMQL-MOPGFXCFSA-N
MW408.43 g/mol
LogP2.89
Rot. Bonds5

About (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 131987267) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID131987267
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)Nc2cnn(C)c2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C22H21FN4O3/c1-24-22(29)17-9-14(21(28)26-15-11-25-27(2)12-15)8-16-19(13-6-4-3-5-7-13)18(10-23)30-20(16)17/h3-9,11-12,18-19H,10H2,1-2H3,(H,24,29)(H,26,28)/t18-,19+/m1/s1
InChIKeyCZJDPXFJTHSMQL-MOPGFXCFSA-N
XLogP2.89
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 131987267) is (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)Nc2cnn(C)c2)cc2c1O[C@H](CF)[C@H]2c1ccccc1.
What is the InChIKey of (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is CZJDPXFJTHSMQL-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-24-22(29)17-9-14(21(28)26-15-11-25-27(2)12-15)8-16-19(13-6-4-3-5-7-13)18(10-23)30-20(16)17/h3-9,11-12,18-19H,10H2,1-2H3,(H,24,29)(H,26,28)/t18-,19+/m1/s1.
What are the key properties of (2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 408.43 g/mol, XLogP of 2.89, 5 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-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 131987267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).