3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide

C27H30N6O4 — CID 58089036

About 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide

3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 58089036) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
• PubChem CID: 58089036
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(OCC(=O)N3CCC(N)C3)c2)c1N
• InChI: InChI=1S/C27H30N6O4/c1-16-5-6-18(27(36)31-20-7-8-20)12-23(16)33-26(29)22(13-30-33)25(35)17-3-2-4-21(11-17)37-15-24(34)32-10-9-19(28)14-32/h2-6,11-13,19-20H,7-10,14-15,28-29H2,1H3,(H,31,36)
• InChIKey: RSDIQTPRWZRXFT-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 145.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?

The IUPAC name of 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide (CID 58089036) is 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide.

What is the SMILES notation for 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?

The canonical SMILES for 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(OCC(=O)N3CCC(N)C3)c2)c1N.

What is the InChIKey of 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?

The InChIKey is RSDIQTPRWZRXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-16-5-6-18(27(36)31-20-7-8-20)12-23(16)33-26(29)22(13-30-33)25(35)17-3-2-4-21(11-17)37-15-24(34)32-10-9-19(28)14-32/h2-6,11-13,19-20H,7-10,14-15,28-29H2,1H3,(H,31,36).

What are the key properties of 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?

3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 502.58 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 58089036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).