3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide

C24H22BrFN6O2S — CID 167535596

IUPAC3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide
SMILESCNC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](NC(=O)c4ccc(Br)s4)C3)c2cn1
InChIInChI=1S/C24H22BrFN6O2S/c1-27-23(33)17-11-16-18(12-29-17)32(22(31-16)21-15(26)6-3-9-28-21)14-5-2-4-13(10-14)30-24(34)19-7-8-20(25)35-19/h3,6-9,11-14H,2,4-5,10H2,1H3,(H,27,33)(H,30,34)/t13-,14+/m1/s1
InChIKeyYBKBFANGVHHNCA-KGLIPLIRSA-N
MW557.45 g/mol
LogP4.73
Rot. Bonds5

About 3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide

3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 167535596) has the molecular formula C24H22BrFN6O2S and a molecular weight of 557.45 g/mol. Its IUPAC name is 3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide
PubChem CID167535596
Molecular FormulaC24H22BrFN6O2S
Molecular Weight557.45 g/mol
Exact Mass556.07
IUPAC Name3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide
SMILESCNC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](NC(=O)c4ccc(Br)s4)C3)c2cn1
InChIInChI=1S/C24H22BrFN6O2S/c1-27-23(33)17-11-16-18(12-29-17)32(22(31-16)21-15(26)6-3-9-28-21)14-5-2-4-13(10-14)30-24(34)19-7-8-20(25)35-19/h3,6-9,11-14H,2,4-5,10H2,1H3,(H,27,33)(H,30,34)/t13-,14+/m1/s1
InChIKeyYBKBFANGVHHNCA-KGLIPLIRSA-N
XLogP4.73
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 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) is 3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for 3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide is CNC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](NC(=O)c4ccc(Br)s4)C3)c2cn1.
What is the InChIKey of 3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is YBKBFANGVHHNCA-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H22BrFN6O2S/c1-27-23(33)17-11-16-18(12-29-17)32(22(31-16)21-15(26)6-3-9-28-21)14-5-2-4-13(10-14)30-24(34)19-7-8-20(25)35-19/h3,6-9,11-14H,2,4-5,10H2,1H3,(H,27,33)(H,30,34)/t13-,14+/m1/s1.
What are the key properties of 3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide?
3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 557.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-N-methylimidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 167535596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).