4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide

C19H19N3O3 — CID 96567639

About 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide

4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide (PubChem CID 96567639) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 96567639
• Molecular Formula: C19H19N3O3
• Molecular Weight: 337.38 g/mol
• Exact Mass: 337.14
• IUPAC Name: 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cc(C#N)cc1C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C19H19N3O3/c1-22-11-12(10-20)8-15(22)19(23)21-18(13-2-3-13)14-4-5-16-17(9-14)25-7-6-24-16/h4-5,8-9,11,13,18H,2-3,6-7H2,1H3,(H,21,23)/t18-/m1/s1
• InChIKey: QKEXYMVEUSDHTQ-GOSISDBHSA-N
• XLogP: 2.55
• TPSA: 76.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.38
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide (CID 96567639) is 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide is Cn1cc(C#N)cc1C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1.

What is the InChIKey of 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is QKEXYMVEUSDHTQ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-22-11-12(10-20)8-15(22)19(23)21-18(13-2-3-13)14-4-5-16-17(9-14)25-7-6-24-16/h4-5,8-9,11,13,18H,2-3,6-7H2,1H3,(H,21,23)/t18-/m1/s1.

What are the key properties of 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide?

4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 96567639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).