1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

C28H18ClF3N8O — CID 10053861

About 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 10053861) has the molecular formula C28H18ClF3N8O and a molecular weight of 574.95 g/mol. Its IUPAC name is 1-[5-chloro-2-(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-[5-chloro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
• PubChem CID: 10053861
• Molecular Formula: C28H18ClF3N8O
• Molecular Weight: 574.95 g/mol
• Exact Mass: 574.12
• IUPAC Name: 1-[5-chloro-2-(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)Nc1cc(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C28H18ClF3N8O/c29-19-4-5-21(28(30,31)32)22(15-19)38-27(41)36-20-3-1-2-18(14-20)23-16-39-12-10-35-25(39)26(37-23)40-13-11-34-24(40)17-6-8-33-9-7-17/h1-16H,(H2,36,38,41)
• InChIKey: GKHLBPSEYKNLLX-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-[5-chloro-2-(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-[5-chloro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 10053861) is 1-[5-chloro-2-(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-[5-chloro-2-(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-[5-chloro-2-(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)Nc1cc(Cl)ccc1C(F)(F)F.

What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

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

What are the key properties of 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

1-[5-chloro-2-(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-[5-chloro-2-(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 10053861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).