1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

C28H18ClF3N8O — CID 10483227

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 10483227) has the molecular formula C28H18ClF3N8O and a molecular weight of 574.95 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
• PubChem CID: 10483227
• Molecular Formula: C28H18ClF3N8O
• Molecular Weight: 574.95 g/mol
• Exact Mass: 574.12
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
• SMILES: O=C(Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3ccncc3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H18ClF3N8O/c29-22-5-4-20(15-21(22)28(30,31)32)37-27(41)36-19-3-1-2-18(14-19)23-16-39-12-10-35-25(39)26(38-23)40-13-11-34-24(40)17-6-8-33-9-7-17/h1-16H,(H2,36,37,41)
• InChIKey: APYJGVUFOTUMDK-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 102.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.95
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 10483227) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is O=C(Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3ccncc3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The InChIKey is APYJGVUFOTUMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N8O/c29-22-5-4-20(15-21(22)28(30,31)32)37-27(41)36-19-3-1-2-18(14-19)23-16-39-12-10-35-25(39)26(38-23)40-13-11-34-24(40)17-6-8-33-9-7-17/h1-16H,(H2,36,37,41).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 574.95 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 10483227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).