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

C25H28N4O3 — CID 122177983

IUPAC3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2cccc(N(C)C)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C25H28N4O3/c1-18(17-31-5)32-23-15-20(10-9-19-7-6-8-22(14-19)28(2)3)13-21(16-23)25(30)26-24-11-12-29(4)27-24/h6-8,11-16,18H,17H2,1-5H3,(H,26,27,30)/t18-/m0/s1
InChIKeyYKFDRMAPCBSONZ-SFHVURJKSA-N
MW432.52 g/mol
LogP3.55
Rot. Bonds7

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

3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 122177983) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID122177983
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2cccc(N(C)C)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C25H28N4O3/c1-18(17-31-5)32-23-15-20(10-9-19-7-6-8-22(14-19)28(2)3)13-21(16-23)25(30)26-24-11-12-29(4)27-24/h6-8,11-16,18H,17H2,1-5H3,(H,26,27,30)/t18-/m0/s1
InChIKeyYKFDRMAPCBSONZ-SFHVURJKSA-N
XLogP3.55
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 122177983) is 3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(C#Cc2cccc(N(C)C)c2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is YKFDRMAPCBSONZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-18(17-31-5)32-23-15-20(10-9-19-7-6-8-22(14-19)28(2)3)13-21(16-23)25(30)26-24-11-12-29(4)27-24/h6-8,11-16,18H,17H2,1-5H3,(H,26,27,30)/t18-/m0/s1.
What are the key properties of 3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 432.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(dimethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 122177983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).