N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide

C27H34Cl2N6O4 — CID 123174486

About N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide

N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 123174486) has the molecular formula C27H34Cl2N6O4 and a molecular weight of 577.51 g/mol. Its IUPAC name is N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 123174486
• Molecular Formula: C27H34Cl2N6O4
• Molecular Weight: 577.51 g/mol
• Exact Mass: 576.20
• IUPAC Name: N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\C(C)=O)c1cc(OCc2cc(C)n(C)n2)ccc1NCC(=O)N1CCCC1C(=O)NC(C)C1CC1(Cl)Cl
• InChI: InChI=1S/C27H34Cl2N6O4/c1-15-10-18(33-34(15)4)14-39-19-7-8-22(20(11-19)25(30)17(3)36)31-13-24(37)35-9-5-6-23(35)26(38)32-16(2)21-12-27(21,28)29/h7-8,10-11,16,21,23,30-31H,5-6,9,12-14H2,1-4H3,(H,32,38)/b30-25+
• InChIKey: IDFRJVGOMRIXTL-QCWLDUFUSA-N
• XLogP: 3.37
• TPSA: 129.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide (CID 123174486) is N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\C(C)=O)c1cc(OCc2cc(C)n(C)n2)ccc1NCC(=O)N1CCCC1C(=O)NC(C)C1CC1(Cl)Cl.

What is the InChIKey of N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is IDFRJVGOMRIXTL-QCWLDUFUSA-N. The full InChI is InChI=1S/C27H34Cl2N6O4/c1-15-10-18(33-34(15)4)14-39-19-7-8-22(20(11-19)25(30)17(3)36)31-13-24(37)35-9-5-6-23(35)26(38)32-16(2)21-12-27(21,28)29/h7-8,10-11,16,21,23,30-31H,5-6,9,12-14H2,1-4H3,(H,32,38)/b30-25+.

What are the key properties of N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide?

N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 577.51 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123174486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).