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

C28H18F4N8O — CID 10460390

IUPAC1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3ccncc3)n2)c1)Nc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C28H18F4N8O/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)
InChIKeyGTBFUJSAGAKEKS-UHFFFAOYSA-N
MW558.50 g/mol
LogP6.45
Rot. Bonds5

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

1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 10460390) has the molecular formula C28H18F4N8O and a molecular weight of 558.50 g/mol. Its IUPAC name is 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID10460390
Molecular FormulaC28H18F4N8O
Molecular Weight558.50 g/mol
Exact Mass558.15
IUPAC Name1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3ccncc3)n2)c1)Nc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C28H18F4N8O/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)
InChIKeyGTBFUJSAGAKEKS-UHFFFAOYSA-N
XLogP6.45
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.50
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-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-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 10460390) is 1-[5-fluoro-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-fluoro-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-fluoro-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(F)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is GTBFUJSAGAKEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F4N8O/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-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-[5-fluoro-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 558.50 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-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 10460390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).