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

C23H24N4O3 — CID 155119708

IUPAC(3S)-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)cc2c1OC[C@H]2c1ccccc1
InChIInChI=1S/C23H24N4O3/c1-24-23(29)19-11-17(22(28)25-9-8-15-12-26-27(2)13-15)10-18-20(14-30-21(18)19)16-6-4-3-5-7-16/h3-7,10-13,20H,8-9,14H2,1-2H3,(H,24,29)(H,25,28)/t20-/m0/s1
InChIKeySAGHZUFIERAQOB-FQEVSTJZSA-N
MW404.47 g/mol
LogP2.28
Rot. Bonds6

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

(3S)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 155119708) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3S)-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(3S)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID155119708
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(3S)-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)cc2c1OC[C@H]2c1ccccc1
InChIInChI=1S/C23H24N4O3/c1-24-23(29)19-11-17(22(28)25-9-8-15-12-26-27(2)13-15)10-18-20(14-30-21(18)19)16-6-4-3-5-7-16/h3-7,10-13,20H,8-9,14H2,1-2H3,(H,24,29)(H,25,28)/t20-/m0/s1
InChIKeySAGHZUFIERAQOB-FQEVSTJZSA-N
XLogP2.28
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 155119708) is (3S)-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 (3S)-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 (3S)-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)cc2c1OC[C@H]2c1ccccc1.
What is the InChIKey of (3S)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is SAGHZUFIERAQOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-24-23(29)19-11-17(22(28)25-9-8-15-12-26-27(2)13-15)10-18-20(14-30-21(18)19)16-6-4-3-5-7-16/h3-7,10-13,20H,8-9,14H2,1-2H3,(H,24,29)(H,25,28)/t20-/m0/s1.
What are the key properties of (3S)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(3S)-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 404.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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 155119708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).