(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide

C23H26N6O3 — CID 58654498

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 58654498) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 58654498
• Molecular Formula: C23H26N6O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.21
• IUPAC Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(C)N2CCC[C@@H]2C(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
• InChI: InChI=1S/C23H26N6O3/c1-15-10-18(27-23(26-15)28-9-7-24-13-28)16(2)29-8-3-4-19(29)22(30)25-12-17-5-6-20-21(11-17)32-14-31-20/h5-7,9-11,13,16,19H,3-4,8,12,14H2,1-2H3,(H,25,30)/t16?,19-/m1/s1
• InChIKey: KZOFQWFXTACVCI-LRTDYKAYSA-N
• XLogP: 2.54
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide (CID 58654498) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide is Cc1cc(C(C)N2CCC[C@@H]2C(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.

What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is KZOFQWFXTACVCI-LRTDYKAYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-15-10-18(27-23(26-15)28-9-7-24-13-28)16(2)29-8-3-4-19(29)22(30)25-12-17-5-6-20-21(11-17)32-14-31-20/h5-7,9-11,13,16,19H,3-4,8,12,14H2,1-2H3,(H,25,30)/t16?,19-/m1/s1.

What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide?

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58654498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).