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

C26H21BrFN5O2S — CID 168885357

About 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

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 (PubChem CID 168885357) has the molecular formula C26H21BrFN5O2S and a molecular weight of 566.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 168885357
• Molecular Formula: C26H21BrFN5O2S
• Molecular Weight: 566.46 g/mol
• Exact Mass: 565.06
• IUPAC Name: 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
• SMILES: O=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncco4)cc32)C1)c1ccc(Br)s1
• InChI: InChI=1S/C26H21BrFN5O2S/c27-23-9-8-22(36-23)25(34)31-15-4-3-5-16(12-15)33-21-13-19(26-29-10-11-35-26)30-14-20(21)32-24(33)17-6-1-2-7-18(17)28/h1-2,6-11,13-16H,3-5,12H2,(H,31,34)/t15-,16+/m0/s1
• InChIKey: OREGJZBZXNNNLW-JKSUJKDBSA-N
• XLogP: 6.63
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncco4)cc32)C1)c1ccc(Br)s1.

What is the InChIKey of 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?

The InChIKey is OREGJZBZXNNNLW-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H21BrFN5O2S/c27-23-9-8-22(36-23)25(34)31-15-4-3-5-16(12-15)33-21-13-19(26-29-10-11-35-26)30-14-20(21)32-24(33)17-6-1-2-7-18(17)28/h1-2,6-11,13-16H,3-5,12H2,(H,31,34)/t15-,16+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 566.46 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 168885357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).