[2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate

C39H30ClFN4O4 — CID 87440453

IUPAC[2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate
SMILESCOc1cccc(-c2ncc(Nc3c(F)cccc3C(=O)OC(=O)c3cc(C)ccc3Nc3ccc(-c4ccccc4Cl)nc3)cc2C)c1
InChIInChI=1S/C39H30ClFN4O4/c1-23-14-16-35(44-26-15-17-34(42-21-26)29-10-4-5-12-32(29)40)31(18-23)39(47)49-38(46)30-11-7-13-33(41)37(30)45-27-19-24(2)36(43-22-27)25-8-6-9-28(20-25)48-3/h4-22,44-45H,1-3H3
InChIKeyBBNWKZRAGPEEMI-UHFFFAOYSA-N
MW673.14 g/mol
LogP9.71
Rot. Bonds9

About [2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate

[2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate (PubChem CID 87440453) has the molecular formula C39H30ClFN4O4 and a molecular weight of 673.14 g/mol. Its IUPAC name is [2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name[2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate
PubChem CID87440453
Molecular FormulaC39H30ClFN4O4
Molecular Weight673.14 g/mol
Exact Mass672.19
IUPAC Name[2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate
SMILESCOc1cccc(-c2ncc(Nc3c(F)cccc3C(=O)OC(=O)c3cc(C)ccc3Nc3ccc(-c4ccccc4Cl)nc3)cc2C)c1
InChIInChI=1S/C39H30ClFN4O4/c1-23-14-16-35(44-26-15-17-34(42-21-26)29-10-4-5-12-32(29)40)31(18-23)39(47)49-38(46)30-11-7-13-33(41)37(30)45-27-19-24(2)36(43-22-27)25-8-6-9-28(20-25)48-3/h4-22,44-45H,1-3H3
InChIKeyBBNWKZRAGPEEMI-UHFFFAOYSA-N
XLogP9.71
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.14
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate?
The IUPAC name of [2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate (CID 87440453) is [2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate.
What is the SMILES notation for [2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate?
The canonical SMILES for [2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate is COc1cccc(-c2ncc(Nc3c(F)cccc3C(=O)OC(=O)c3cc(C)ccc3Nc3ccc(-c4ccccc4Cl)nc3)cc2C)c1.
What is the InChIKey of [2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate?
The InChIKey is BBNWKZRAGPEEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30ClFN4O4/c1-23-14-16-35(44-26-15-17-34(42-21-26)29-10-4-5-12-32(29)40)31(18-23)39(47)49-38(46)30-11-7-13-33(41)37(30)45-27-19-24(2)36(43-22-27)25-8-6-9-28(20-25)48-3/h4-22,44-45H,1-3H3.
What are the key properties of [2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate?
[2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate has a molecular weight of 673.14 g/mol, XLogP of 9.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 87440453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).