N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide

C27H22BrFN6O3S — CID 168885577

IUPACN-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide
SMILESCC(=O)N1CC(NC(=O)c2ccc(Br)s2)CC(n2c(-c3ccccc3F)nc3cnc(-c4ncco4)cc32)C1
InChIInChI=1S/C27H22BrFN6O3S/c1-15(36)34-13-16(32-26(37)23-6-7-24(28)39-23)10-17(14-34)35-22-11-20(27-30-8-9-38-27)31-12-21(22)33-25(35)18-4-2-3-5-19(18)29/h2-9,11-12,16-17H,10,13-14H2,1H3,(H,32,37)
InChIKeyHLCJRGDAJMCPGD-UHFFFAOYSA-N
MW609.48 g/mol
LogP5.31
Rot. Bonds5

About N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide

N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide (PubChem CID 168885577) has the molecular formula C27H22BrFN6O3S and a molecular weight of 609.48 g/mol. Its IUPAC name is N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide
PubChem CID168885577
Molecular FormulaC27H22BrFN6O3S
Molecular Weight609.48 g/mol
Exact Mass608.06
IUPAC NameN-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide
SMILESCC(=O)N1CC(NC(=O)c2ccc(Br)s2)CC(n2c(-c3ccccc3F)nc3cnc(-c4ncco4)cc32)C1
InChIInChI=1S/C27H22BrFN6O3S/c1-15(36)34-13-16(32-26(37)23-6-7-24(28)39-23)10-17(14-34)35-22-11-20(27-30-8-9-38-27)31-12-21(22)33-25(35)18-4-2-3-5-19(18)29/h2-9,11-12,16-17H,10,13-14H2,1H3,(H,32,37)
InChIKeyHLCJRGDAJMCPGD-UHFFFAOYSA-N
XLogP5.31
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?
The IUPAC name of N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide (CID 168885577) is N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide is CC(=O)N1CC(NC(=O)c2ccc(Br)s2)CC(n2c(-c3ccccc3F)nc3cnc(-c4ncco4)cc32)C1.
What is the InChIKey of N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?
The InChIKey is HLCJRGDAJMCPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrFN6O3S/c1-15(36)34-13-16(32-26(37)23-6-7-24(28)39-23)10-17(14-34)35-22-11-20(27-30-8-9-38-27)31-12-21(22)33-25(35)18-4-2-3-5-19(18)29/h2-9,11-12,16-17H,10,13-14H2,1H3,(H,32,37).
What are the key properties of N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide?
N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide has a molecular weight of 609.48 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 168885577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).