[2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate

C43H34FN5O3 — CID 87440568

IUPAC[2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate
SMILESCc1ccc(Nc2cnc(-c3ccccc3F)c(C)c2)c(C(=O)OC(=O)c2cc(C)ccc2Nc2cnc(-c3cccc4ncccc34)c(C)c2)c1
InChIInChI=1S/C43H34FN5O3/c1-25-14-16-38(48-29-21-27(3)40(46-23-29)32-10-7-13-37-31(32)11-8-18-45-37)34(19-25)42(50)52-43(51)35-20-26(2)15-17-39(35)49-30-22-28(4)41(47-24-30)33-9-5-6-12-36(33)44/h5-24,48-49H,1-4H3
InChIKeyYROWSWLNDZBLND-UHFFFAOYSA-N
MW687.78 g/mol
LogP10.22
Rot. Bonds8

About [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate

[2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate (PubChem CID 87440568) has the molecular formula C43H34FN5O3 and a molecular weight of 687.78 g/mol. Its IUPAC name is [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate.

Molecular Properties

Compound Name[2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate
PubChem CID87440568
Molecular FormulaC43H34FN5O3
Molecular Weight687.78 g/mol
Exact Mass687.26
IUPAC Name[2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate
SMILESCc1ccc(Nc2cnc(-c3ccccc3F)c(C)c2)c(C(=O)OC(=O)c2cc(C)ccc2Nc2cnc(-c3cccc4ncccc34)c(C)c2)c1
InChIInChI=1S/C43H34FN5O3/c1-25-14-16-38(48-29-21-27(3)40(46-23-29)32-10-7-13-37-31(32)11-8-18-45-37)34(19-25)42(50)52-43(51)35-20-26(2)15-17-39(35)49-30-22-28(4)41(47-24-30)33-9-5-6-12-36(33)44/h5-24,48-49H,1-4H3
InChIKeyYROWSWLNDZBLND-UHFFFAOYSA-N
XLogP10.22
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.78
LogP ≤ 510.22
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-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate?
The IUPAC name of [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate (CID 87440568) is [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate.
What is the SMILES notation for [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate?
The canonical SMILES for [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate is Cc1ccc(Nc2cnc(-c3ccccc3F)c(C)c2)c(C(=O)OC(=O)c2cc(C)ccc2Nc2cnc(-c3cccc4ncccc34)c(C)c2)c1.
What is the InChIKey of [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate?
The InChIKey is YROWSWLNDZBLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34FN5O3/c1-25-14-16-38(48-29-21-27(3)40(46-23-29)32-10-7-13-37-31(32)11-8-18-45-37)34(19-25)42(50)52-43(51)35-20-26(2)15-17-39(35)49-30-22-28(4)41(47-24-30)33-9-5-6-12-36(33)44/h5-24,48-49H,1-4H3.
What are the key properties of [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate?
[2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate has a molecular weight of 687.78 g/mol, XLogP of 10.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate is sourced from PubChem (CID 87440568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).