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

C26H22BrFN6O2S — CID 168885670

IUPAC5-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
SMILESCN1CC(NC(=O)c2ccc(Br)s2)CC(n2c(-c3ccccc3F)nc3cnc(-c4ncco4)cc32)C1
InChIInChI=1S/C26H22BrFN6O2S/c1-33-13-15(31-25(35)22-6-7-23(27)37-22)10-16(14-33)34-21-11-19(26-29-8-9-36-26)30-12-20(21)32-24(34)17-4-2-3-5-18(17)28/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,31,35)
InChIKeyVHWQUEROCAAVQD-UHFFFAOYSA-N
MW581.47 g/mol
LogP5.39
Rot. Bonds5

About 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

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 (PubChem CID 168885670) has the molecular formula C26H22BrFN6O2S and a molecular weight of 581.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID168885670
Molecular FormulaC26H22BrFN6O2S
Molecular Weight581.47 g/mol
Exact Mass580.07
IUPAC Name5-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
SMILESCN1CC(NC(=O)c2ccc(Br)s2)CC(n2c(-c3ccccc3F)nc3cnc(-c4ncco4)cc32)C1
InChIInChI=1S/C26H22BrFN6O2S/c1-33-13-15(31-25(35)22-6-7-23(27)37-22)10-16(14-33)34-21-11-19(26-29-8-9-36-26)30-12-20(21)32-24(34)17-4-2-3-5-18(17)28/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,31,35)
InChIKeyVHWQUEROCAAVQD-UHFFFAOYSA-N
XLogP5.39
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(NC(=O)c2ccc(Br)s2)CC(n2c(-c3ccccc3F)nc3cnc(-c4ncco4)cc32)C1.
What is the InChIKey of 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?
The InChIKey is VHWQUEROCAAVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN6O2S/c1-33-13-15(31-25(35)22-6-7-23(27)37-22)10-16(14-33)34-21-11-19(26-29-8-9-36-26)30-12-20(21)32-24(34)17-4-2-3-5-18(17)28/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 581.47 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168885670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).