5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate

C30H26BrF2N5O4 — CID 69245325

IUPAC5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)cnc1NCCc1cccc(F)c1.O=C(O)c1cc(Br)cnc1NCCc1cccc(F)c1
InChIInChI=1S/C16H14FN3O2.C14H12BrFN2O2/c1-22-16(21)14-8-12(9-18)10-20-15(14)19-6-5-11-3-2-4-13(17)7-11;15-10-7-12(14(19)20)13(18-8-10)17-5-4-9-2-1-3-11(16)6-9/h2-4,7-8,10H,5-6H2,1H3,(H,19,20);1-3,6-8H,4-5H2,(H,17,18)(H,19,20)
InChIKeyCWFLITYXWHIOSW-UHFFFAOYSA-N
MW638.47 g/mol
LogP5.87
Rot. Bonds10

About 5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate

5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate (PubChem CID 69245325) has the molecular formula C30H26BrF2N5O4 and a molecular weight of 638.47 g/mol. Its IUPAC name is 5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate
PubChem CID69245325
Molecular FormulaC30H26BrF2N5O4
Molecular Weight638.47 g/mol
Exact Mass637.11
IUPAC Name5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)cnc1NCCc1cccc(F)c1.O=C(O)c1cc(Br)cnc1NCCc1cccc(F)c1
InChIInChI=1S/C16H14FN3O2.C14H12BrFN2O2/c1-22-16(21)14-8-12(9-18)10-20-15(14)19-6-5-11-3-2-4-13(17)7-11;15-10-7-12(14(19)20)13(18-8-10)17-5-4-9-2-1-3-11(16)6-9/h2-4,7-8,10H,5-6H2,1H3,(H,19,20);1-3,6-8H,4-5H2,(H,17,18)(H,19,20)
InChIKeyCWFLITYXWHIOSW-UHFFFAOYSA-N
XLogP5.87
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.47
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156211
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-methylpiperidin-1-yl]pyridine-3-carboxylate
CID 60156231
Methyl 5-bromo-2-[4-[(4-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156240
US10030016, Example 103
CID 68161378
methyl 5-bromo-2-[4-[[(1R)-1-cyclohexylethyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156219
Methyl 5-bromo-2-[4-[(cyclohexylamino)methyl]piperidin-1-yl]pyridine-3-carboxylate
CID 60156220
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate
CID 118263629
Methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 73295189
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate
CID 73295690
Methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate
CID 118263639
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
CID 118263648
Ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
CID 118263649

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate?
The IUPAC name of 5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate (CID 69245325) is 5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate.
What is the SMILES notation for 5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate?
The canonical SMILES for 5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate is COC(=O)c1cc(C#N)cnc1NCCc1cccc(F)c1.O=C(O)c1cc(Br)cnc1NCCc1cccc(F)c1.
What is the InChIKey of 5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate?
The InChIKey is CWFLITYXWHIOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2.C14H12BrFN2O2/c1-22-16(21)14-8-12(9-18)10-20-15(14)19-6-5-11-3-2-4-13(17)7-11;15-10-7-12(14(19)20)13(18-8-10)17-5-4-9-2-1-3-11(16)6-9/h2-4,7-8,10H,5-6H2,1H3,(H,19,20);1-3,6-8H,4-5H2,(H,17,18)(H,19,20).
What are the key properties of 5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate?
5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate has a molecular weight of 638.47 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;methyl 5-cyano-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylate is sourced from PubChem (CID 69245325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).