3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile

C21H12ClF2N5O2S — CID 59443878

About 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile

3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile (PubChem CID 59443878) has the molecular formula C21H12ClF2N5O2S and a molecular weight of 471.88 g/mol. Its IUPAC name is 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile
• PubChem CID: 59443878
• Molecular Formula: C21H12ClF2N5O2S
• Molecular Weight: 471.88 g/mol
• Exact Mass: 471.04
• IUPAC Name: 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile
• SMILES: N#Cc1c(-c2ccoc2)cc(C(F)F)c2nc(C(=O)N3CC=C(c4nccs4)C3)c(Cl)n12
• InChI: InChI=1S/C21H12ClF2N5O2S/c22-17-16(21(30)28-4-1-11(9-28)20-26-3-6-32-20)27-19-14(18(23)24)7-13(12-2-5-31-10-12)15(8-25)29(17)19/h1-3,5-7,10,18H,4,9H2
• InChIKey: ADYPYYADUWWDDT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 87.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.88
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile?

The IUPAC name of 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile (CID 59443878) is 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile.

What is the SMILES notation for 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile?

The canonical SMILES for 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile is N#Cc1c(-c2ccoc2)cc(C(F)F)c2nc(C(=O)N3CC=C(c4nccs4)C3)c(Cl)n12.

What is the InChIKey of 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile?

The InChIKey is ADYPYYADUWWDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N5O2S/c22-17-16(21(30)28-4-1-11(9-28)20-26-3-6-32-20)27-19-14(18(23)24)7-13(12-2-5-31-10-12)15(8-25)29(17)19/h1-3,5-7,10,18H,4,9H2.

What are the key properties of 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile?

3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile has a molecular weight of 471.88 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-8-(difluoromethyl)-6-(furan-3-yl)-2-[3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbonyl]imidazo[1,2-a]pyridine-5-carbonitrile is sourced from PubChem (CID 59443878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).