3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C23H24N4O3 — CID 78319067

IUPAC3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2ccc(N)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H24N4O3/c1-16(15-29-3)30-21-13-18(5-4-17-6-8-20(24)9-7-17)12-19(14-21)23(28)25-22-10-11-27(2)26-22/h6-14,16H,15,24H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyCBHDZTDYNFYFNN-INIZCTEOSA-N
MW404.47 g/mol
LogP3.07
Rot. Bonds6

About 3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 78319067) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID78319067
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2ccc(N)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H24N4O3/c1-16(15-29-3)30-21-13-18(5-4-17-6-8-20(24)9-7-17)12-19(14-21)23(28)25-22-10-11-27(2)26-22/h6-14,16H,15,24H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyCBHDZTDYNFYFNN-INIZCTEOSA-N
XLogP3.07
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 78319067) is 3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(C#Cc2ccc(N)cc2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is CBHDZTDYNFYFNN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16(15-29-3)30-21-13-18(5-4-17-6-8-20(24)9-7-17)12-19(14-21)23(28)25-22-10-11-27(2)26-22/h6-14,16H,15,24H2,1-3H3,(H,25,26,28)/t16-/m0/s1.
What are the key properties of 3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 404.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 78319067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).