5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide

C24H20BrFN8OS — CID 168886016

About 5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide

5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (PubChem CID 168886016) has the molecular formula C24H20BrFN8OS and a molecular weight of 567.45 g/mol. Its IUPAC name is 5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
• PubChem CID: 168886016
• Molecular Formula: C24H20BrFN8OS
• Molecular Weight: 567.45 g/mol
• Exact Mass: 566.06
• IUPAC Name: 5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
• SMILES: O=C(N[C@H]1CCC[C@@H](n2c(-c3ncccc3F)nc3cnc(-n4ccnn4)cc32)C1)c1ccc(Br)s1
• InChI: InChI=1S/C24H20BrFN8OS/c25-20-7-6-19(36-20)24(35)30-14-3-1-4-15(11-14)34-18-12-21(33-10-9-29-32-33)28-13-17(18)31-23(34)22-16(26)5-2-8-27-22/h2,5-10,12-15H,1,3-4,11H2,(H,30,35)/t14-,15+/m0/s1
• InChIKey: DVLJTYSFFQDBHD-LSDHHAIUSA-N
• XLogP: 4.95
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.45
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (CID 168886016) is 5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is O=C(N[C@H]1CCC[C@@H](n2c(-c3ncccc3F)nc3cnc(-n4ccnn4)cc32)C1)c1ccc(Br)s1.

What is the InChIKey of 5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?

The InChIKey is DVLJTYSFFQDBHD-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H20BrFN8OS/c25-20-7-6-19(36-20)24(35)30-14-3-1-4-15(11-14)34-18-12-21(33-10-9-29-32-33)28-13-17(18)31-23(34)22-16(26)5-2-8-27-22/h2,5-10,12-15H,1,3-4,11H2,(H,30,35)/t14-,15+/m0/s1.

What are the key properties of 5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?

5-bromo-N-[(1S,3R)-3-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide has a molecular weight of 567.45 g/mol, XLogP of 4.95, 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-[2-(3-fluoro-2-pyridinyl)-6-(triazol-1-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 168886016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).