methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate

C20H15ClFN3O3 — CID 109222323

IUPACmethyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(C(=O)Nc3cccc(F)c3)c2)c1
InChIInChI=1S/C20H15ClFN3O3/c1-28-20(27)12-5-6-16(21)17(9-12)24-15-7-8-23-18(11-15)19(26)25-14-4-2-3-13(22)10-14/h2-11H,1H3,(H,23,24)(H,25,26)
InChIKeyBLQFIZOKJGSWSM-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.66
Rot. Bonds5

About methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate

methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate (PubChem CID 109222323) has the molecular formula C20H15ClFN3O3 and a molecular weight of 399.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
PubChem CID109222323
Molecular FormulaC20H15ClFN3O3
Molecular Weight399.81 g/mol
Exact Mass399.08
IUPAC Namemethyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(C(=O)Nc3cccc(F)c3)c2)c1
InChIInChI=1S/C20H15ClFN3O3/c1-28-20(27)12-5-6-16(21)17(9-12)24-15-7-8-23-18(11-15)19(26)25-14-4-2-3-13(22)10-14/h2-11H,1H3,(H,23,24)(H,25,26)
InChIKeyBLQFIZOKJGSWSM-UHFFFAOYSA-N
XLogP4.66
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164660
methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109245987
methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219178
methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate
CID 109209727
methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220998
4-(3-fluoroanilino)-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109219115
methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109207218
4-(3,4-dimethoxyanilino)-N-(3-fluorophenyl)pyridine-2-carboxamide
CID 109222036
methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222174
4-(3-fluoroanilino)-N-(3,4,5-trimethoxyphenyl)pyridine-2-carboxamide
CID 109222452
methyl 3-[[4-(2,4-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219781
N-(3-fluorophenyl)-4-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide
CID 109222426

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate (CID 109222323) is methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ccnc(C(=O)Nc3cccc(F)c3)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The InChIKey is BLQFIZOKJGSWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3/c1-28-20(27)12-5-6-16(21)17(9-12)24-15-7-8-23-18(11-15)19(26)25-14-4-2-3-13(22)10-14/h2-11H,1H3,(H,23,24)(H,25,26).
What are the key properties of methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate has a molecular weight of 399.81 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109222323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).