methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate

C16H12BrClF2N2O3 — CID 58133375

IUPACmethyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N(C)C(=O)Cc1c(F)ccc(F)c1Cl
InChIInChI=1S/C16H12BrClF2N2O3/c1-22(15-10(16(24)25-2)5-8(17)7-21-15)13(23)6-9-11(19)3-4-12(20)14(9)18/h3-5,7H,6H2,1-2H3
InChIKeyNFHBIMUCFAYLBO-UHFFFAOYSA-N
MW433.64 g/mol
LogP3.77
Rot. Bonds4

About methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate

methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate (PubChem CID 58133375) has the molecular formula C16H12BrClF2N2O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate
PubChem CID58133375
Molecular FormulaC16H12BrClF2N2O3
Molecular Weight433.64 g/mol
Exact Mass431.97
IUPAC Namemethyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N(C)C(=O)Cc1c(F)ccc(F)c1Cl
InChIInChI=1S/C16H12BrClF2N2O3/c1-22(15-10(16(24)25-2)5-8(17)7-21-15)13(23)6-9-11(19)3-4-12(20)14(9)18/h3-5,7H,6H2,1-2H3
InChIKeyNFHBIMUCFAYLBO-UHFFFAOYSA-N
XLogP3.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate
CID 157467687
methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate
CID 134324029
dimethyl 5-bromopyridine-2,3-dicarboxylate
CID 53423993
methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate
CID 59623764
5-bromo-3-[(2-chloro-3,6-difluorophenyl)methoxy]pyridin-2-amine
CID 21111491
methyl 5-bromo-2-iodopyridine-3-carboxylate
CID 133062005
methyl 8-bromo-4-chloro-5-fluoroquinoline-3-carboxylate
CID 107627758
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
methyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate
CID 130830671
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 5-bromo-2-propan-2-ylpyridine-3-carboxylate
CID 131443087

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate (CID 58133375) is methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N(C)C(=O)Cc1c(F)ccc(F)c1Cl.
What is the InChIKey of methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate?
The InChIKey is NFHBIMUCFAYLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF2N2O3/c1-22(15-10(16(24)25-2)5-8(17)7-21-15)13(23)6-9-11(19)3-4-12(20)14(9)18/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate?
methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate has a molecular weight of 433.64 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 58133375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).