N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide

C30H36N6O2 — CID 171109186

About N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide

N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide (PubChem CID 171109186) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
• PubChem CID: 171109186
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
• SMILES: Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C3CC3)c2)c1
• InChI: InChI=1S/C30H36N6O2/c1-20-6-9-28(38-11-10-34(3)4)15-29(20)30(37)33-21(2)22-12-23(25-16-31-35(5)18-25)14-24(13-22)26-17-32-36(19-26)27-7-8-27/h6,9,12-19,21,27H,7-8,10-11H2,1-5H3,(H,33,37)/t21-/m1/s1
• InChIKey: IVASDCDNDJPYPH-OAQYLSRUSA-N
• XLogP: 5.03
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?

The IUPAC name of N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide (CID 171109186) is N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide.

What is the SMILES notation for N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?

The canonical SMILES for N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide is Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C3CC3)c2)c1.

What is the InChIKey of N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?

The InChIKey is IVASDCDNDJPYPH-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-20-6-9-28(38-11-10-34(3)4)15-29(20)30(37)33-21(2)22-12-23(25-16-31-35(5)18-25)14-24(13-22)26-17-32-36(19-26)27-7-8-27/h6,9,12-19,21,27H,7-8,10-11H2,1-5H3,(H,33,37)/t21-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?

N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide has a molecular weight of 512.66 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide is sourced from PubChem (CID 171109186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).