methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate

C20H15ClFN3O3 — CID 109245987

IUPACmethyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cncc(C(=O)Nc3cccc(F)c3)c2)c1
InChIInChI=1S/C20H15ClFN3O3/c1-28-20(27)12-5-6-17(21)18(8-12)24-16-7-13(10-23-11-16)19(26)25-15-4-2-3-14(22)9-15/h2-11,24H,1H3,(H,25,26)
InChIKeyNDALYPFUTDKTRR-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.66
Rot. Bonds5

About methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate

methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate (PubChem CID 109245987) has the molecular formula C20H15ClFN3O3 and a molecular weight of 399.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
PubChem CID109245987
Molecular FormulaC20H15ClFN3O3
Molecular Weight399.81 g/mol
Exact Mass399.08
IUPAC Namemethyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cncc(C(=O)Nc3cccc(F)c3)c2)c1
InChIInChI=1S/C20H15ClFN3O3/c1-28-20(27)12-5-6-17(21)18(8-12)24-16-7-13(10-23-11-16)19(26)25-15-4-2-3-14(22)9-15/h2-11,24H,1H3,(H,25,26)
InChIKeyNDALYPFUTDKTRR-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-[[2-[(3-fluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222323
5-(5-chloro-2-methoxyanilino)-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 109245070
methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109244328
methyl 3-[[5-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244492
N-(3-fluorophenyl)-5-(2-methoxy-5-methylanilino)pyridine-3-carboxamide
CID 109245541
5-(2,4-dimethoxyanilino)-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 109245660
methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245797
methyl 4-[(3-fluorophenyl)carbamoyl]benzoate
CID 9412634
5-(2,6-difluoroanilino)-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 109246109
methyl 4-chloro-3-[[5-(furan-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109231412
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate
CID 109225067

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate (CID 109245987) is methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2cncc(C(=O)Nc3cccc(F)c3)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
The InChIKey is NDALYPFUTDKTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3/c1-28-20(27)12-5-6-17(21)18(8-12)24-16-7-13(10-23-11-16)19(26)25-15-4-2-3-14(22)9-15/h2-11,24H,1H3,(H,25,26).
What are the key properties of methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate?
methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-3-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-[[5-[(3-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109245987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).