5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide

C25H23BrN8OS — CID 168886291

IUPAC5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
SMILESCc1cnn(-c2cc3c(cn2)nc(-c2ccccn2)n3[C@@H]2CCC[C@H](NC(=O)c3ccc(Br)s3)C2)n1
InChIInChI=1S/C25H23BrN8OS/c1-15-13-29-34(32-15)23-12-20-19(14-28-23)31-24(18-7-2-3-10-27-18)33(20)17-6-4-5-16(11-17)30-25(35)21-8-9-22(26)36-21/h2-3,7-10,12-14,16-17H,4-6,11H2,1H3,(H,30,35)/t16-,17+/m0/s1
InChIKeyAMQKGLFPPWTTTJ-DLBZAZTESA-N
MW563.49 g/mol
LogP5.12
Rot. Bonds5

About 5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide

5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (PubChem CID 168886291) has the molecular formula C25H23BrN8OS and a molecular weight of 563.49 g/mol. Its IUPAC name is 5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
PubChem CID168886291
Molecular FormulaC25H23BrN8OS
Molecular Weight563.49 g/mol
Exact Mass562.09
IUPAC Name5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
SMILESCc1cnn(-c2cc3c(cn2)nc(-c2ccccn2)n3[C@@H]2CCC[C@H](NC(=O)c3ccc(Br)s3)C2)n1
InChIInChI=1S/C25H23BrN8OS/c1-15-13-29-34(32-15)23-12-20-19(14-28-23)31-24(18-7-2-3-10-27-18)33(20)17-6-4-5-16(11-17)30-25(35)21-8-9-22(26)36-21/h2-3,7-10,12-14,16-17H,4-6,11H2,1H3,(H,30,35)/t16-,17+/m0/s1
InChIKeyAMQKGLFPPWTTTJ-DLBZAZTESA-N
XLogP5.12
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (CID 168886291) is 5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is Cc1cnn(-c2cc3c(cn2)nc(-c2ccccn2)n3[C@@H]2CCC[C@H](NC(=O)c3ccc(Br)s3)C2)n1.
What is the InChIKey of 5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The InChIKey is AMQKGLFPPWTTTJ-DLBZAZTESA-N. The full InChI is InChI=1S/C25H23BrN8OS/c1-15-13-29-34(32-15)23-12-20-19(14-28-23)31-24(18-7-2-3-10-27-18)33(20)17-6-4-5-16(11-17)30-25(35)21-8-9-22(26)36-21/h2-3,7-10,12-14,16-17H,4-6,11H2,1H3,(H,30,35)/t16-,17+/m0/s1.
What are the key properties of 5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide has a molecular weight of 563.49 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1S,3R)-3-[6-(4-methyltriazol-2-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 168886291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).