2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide

C24H25Cl2F2N5O2 — CID 176997286

About 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide

2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide (PubChem CID 176997286) has the molecular formula C24H25Cl2F2N5O2 and a molecular weight of 524.40 g/mol. Its IUPAC name is 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide
• PubChem CID: 176997286
• Molecular Formula: C24H25Cl2F2N5O2
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.14
• IUPAC Name: 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide
• SMILES: C=CC(=O)N1CCC(Nc2cc(N)c(/C(C)=N/CC(=O)NC)c(F)c2)(c2c(F)ccc(Cl)c2Cl)C1
• InChI: InChI=1S/C24H25Cl2F2N5O2/c1-4-20(35)33-8-7-24(12-33,22-16(27)6-5-15(25)23(22)26)32-14-9-17(28)21(18(29)10-14)13(2)31-11-19(34)30-3/h4-6,9-10,32H,1,7-8,11-12,29H2,2-3H3,(H,30,34)/b31-13+
• InChIKey: WDFQIARXMBFYER-IURWMYGYSA-N
• XLogP: 4.13
• TPSA: 99.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide?

The IUPAC name of 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide (CID 176997286) is 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide.

What is the SMILES notation for 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide?

The canonical SMILES for 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide is C=CC(=O)N1CCC(Nc2cc(N)c(/C(C)=N/CC(=O)NC)c(F)c2)(c2c(F)ccc(Cl)c2Cl)C1.

What is the InChIKey of 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide?

The InChIKey is WDFQIARXMBFYER-IURWMYGYSA-N. The full InChI is InChI=1S/C24H25Cl2F2N5O2/c1-4-20(35)33-8-7-24(12-33,22-16(27)6-5-15(25)23(22)26)32-14-9-17(28)21(18(29)10-14)13(2)31-11-19(34)30-3/h4-6,9-10,32H,1,7-8,11-12,29H2,2-3H3,(H,30,34)/b31-13+.

What are the key properties of 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide?

2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide has a molecular weight of 524.40 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide is sourced from PubChem (CID 176997286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).