methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate

C24H22BrN5O3S — CID 168885535

IUPACmethyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)c1cc2nc(-c3ccccn3)n(C3CCCC(NC(=O)c4ccc(Br)s4)C3)c2cn1
InChIInChI=1S/C24H22BrN5O3S/c1-33-24(32)18-12-17-19(13-27-18)30(22(29-17)16-7-2-3-10-26-16)15-6-4-5-14(11-15)28-23(31)20-8-9-21(25)34-20/h2-3,7-10,12-15H,4-6,11H2,1H3,(H,28,31)
InChIKeyNXDQNQUAMNZVPJ-UHFFFAOYSA-N
MW540.44 g/mol
LogP5.02
Rot. Bonds5

About methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate

methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 168885535) has the molecular formula C24H22BrN5O3S and a molecular weight of 540.44 g/mol. Its IUPAC name is methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
PubChem CID168885535
Molecular FormulaC24H22BrN5O3S
Molecular Weight540.44 g/mol
Exact Mass539.06
IUPAC Namemethyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)c1cc2nc(-c3ccccn3)n(C3CCCC(NC(=O)c4ccc(Br)s4)C3)c2cn1
InChIInChI=1S/C24H22BrN5O3S/c1-33-24(32)18-12-17-19(13-27-18)30(22(29-17)16-7-2-3-10-26-16)15-6-4-5-14(11-15)28-23(31)20-8-9-21(25)34-20/h2-3,7-10,12-15H,4-6,11H2,1H3,(H,28,31)
InChIKeyNXDQNQUAMNZVPJ-UHFFFAOYSA-N
XLogP5.02
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate (CID 168885535) is methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate is COC(=O)c1cc2nc(-c3ccccn3)n(C3CCCC(NC(=O)c4ccc(Br)s4)C3)c2cn1.
What is the InChIKey of methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is NXDQNQUAMNZVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O3S/c1-33-24(32)18-12-17-19(13-27-18)30(22(29-17)16-7-2-3-10-26-16)15-6-4-5-14(11-15)28-23(31)20-8-9-21(25)34-20/h2-3,7-10,12-15H,4-6,11H2,1H3,(H,28,31).
What are the key properties of methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?
methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 540.44 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 168885535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).