methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate

C24H22BrN5O3S — CID 168885969

IUPACmethyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)c1cc2c(cn1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C24H22BrN5O3S/c1-33-24(32)17-12-19-18(13-27-17)29-22(16-7-2-3-10-26-16)30(19)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)
InChIKeyYIIBVBFURBDWRR-UHFFFAOYSA-N
MW540.44 g/mol
LogP5.02
Rot. Bonds5

About methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate

methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 168885969) has the molecular formula C24H22BrN5O3S and a molecular weight of 540.44 g/mol. Its IUPAC name is methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
PubChem CID168885969
Molecular FormulaC24H22BrN5O3S
Molecular Weight540.44 g/mol
Exact Mass539.06
IUPAC Namemethyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)c1cc2c(cn1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C24H22BrN5O3S/c1-33-24(32)17-12-19-18(13-27-17)29-22(16-7-2-3-10-26-16)30(19)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)
InChIKeyYIIBVBFURBDWRR-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

Analyze methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate with MolForge

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Related Compounds

3-[3-[(5-Chlorothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid
CID 155574571
3-[(1S,3R)-3-[(5-chlorothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid
CID 155574586
5-bromo-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
CID 168885357
N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide
CID 168885577
5-bromo-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide
CID 168885670
5-bromo-N-[3-[2-(3-fluoro-2-pyridinyl)-6-(1,3,4-oxadiazol-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
CID 168886041
5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
CID 168886235
3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide
CID 167535596
methyl 3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
CID 155574578
3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 155574591
3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid
CID 155574608
3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 155574617

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate (CID 168885969) is methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate is COC(=O)c1cc2c(cn1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1.
What is the InChIKey of methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is YIIBVBFURBDWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O3S/c1-33-24(32)17-12-19-18(13-27-17)29-22(16-7-2-3-10-26-16)30(19)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 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate?
methyl 1-[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 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 168885969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).