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

C27H32N4O3 — CID 122177984

IUPAC3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCCN(CC)c1cccc(C#Cc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccn(C)n3)c2)c1
InChIInChI=1S/C27H32N4O3/c1-6-31(7-2)24-10-8-9-21(16-24)11-12-22-15-23(18-25(17-22)34-20(3)19-33-5)27(32)28-26-13-14-30(4)29-26/h8-10,13-18,20H,6-7,19H2,1-5H3,(H,28,29,32)/t20-/m0/s1
InChIKeyPJSFOJZUAHBGIV-FQEVSTJZSA-N
MW460.58 g/mol
LogP4.33
Rot. Bonds9

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

3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 122177984) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID122177984
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCCN(CC)c1cccc(C#Cc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccn(C)n3)c2)c1
InChIInChI=1S/C27H32N4O3/c1-6-31(7-2)24-10-8-9-21(16-24)11-12-22-15-23(18-25(17-22)34-20(3)19-33-5)27(32)28-26-13-14-30(4)29-26/h8-10,13-18,20H,6-7,19H2,1-5H3,(H,28,29,32)/t20-/m0/s1
InChIKeyPJSFOJZUAHBGIV-FQEVSTJZSA-N
XLogP4.33
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.33
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-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 122177984) is 3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is CCN(CC)c1cccc(C#Cc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccn(C)n3)c2)c1.
What is the InChIKey of 3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is PJSFOJZUAHBGIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-6-31(7-2)24-10-8-9-21(16-24)11-12-22-15-23(18-25(17-22)34-20(3)19-33-5)27(32)28-26-13-14-30(4)29-26/h8-10,13-18,20H,6-7,19H2,1-5H3,(H,28,29,32)/t20-/m0/s1.
What are the key properties of 3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 460.58 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(diethylamino)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 122177984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).