[2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate

C40H32ClFN4O3 — CID 87441041

About [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate

[2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate (PubChem CID 87441041) has the molecular formula C40H32ClFN4O3 and a molecular weight of 671.17 g/mol. Its IUPAC name is [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate.

Molecular Properties

• Compound Name: [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate
• PubChem CID: 87441041
• Molecular Formula: C40H32ClFN4O3
• Molecular Weight: 671.17 g/mol
• Exact Mass: 670.21
• IUPAC Name: [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate
• SMILES: Cc1ccc(Nc2cnc(-c3cccc(Cl)c3)c(C)c2)c(C(=O)OC(=O)c2cc(C)ccc2Nc2cnc(-c3ccccc3F)c(C)c2)c1
• InChI: InChI=1S/C40H32ClFN4O3/c1-23-12-14-35(45-29-18-25(3)37(43-21-29)27-8-7-9-28(41)20-27)32(16-23)39(47)49-40(48)33-17-24(2)13-15-36(33)46-30-19-26(4)38(44-22-30)31-10-5-6-11-34(31)42/h5-22,45-46H,1-4H3
• InChIKey: ATWMUKAWFCGWKZ-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.17
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate?

The IUPAC name of [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate (CID 87441041) is [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate.

What is the SMILES notation for [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate?

The canonical SMILES for [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate is Cc1ccc(Nc2cnc(-c3cccc(Cl)c3)c(C)c2)c(C(=O)OC(=O)c2cc(C)ccc2Nc2cnc(-c3ccccc3F)c(C)c2)c1.

What is the InChIKey of [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate?

The InChIKey is ATWMUKAWFCGWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32ClFN4O3/c1-23-12-14-35(45-29-18-25(3)37(43-21-29)27-8-7-9-28(41)20-27)32(16-23)39(47)49-40(48)33-17-24(2)13-15-36(33)46-30-19-26(4)38(44-22-30)31-10-5-6-11-34(31)42/h5-22,45-46H,1-4H3.

What are the key properties of [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate?

[2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate has a molecular weight of 671.17 g/mol, XLogP of 10.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate is sourced from PubChem (CID 87441041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).