1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea

C23H25F3N8O2 — CID 164536305

IUPAC1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea
SMILESCCN(C(=O)NC(Cn1nccn1)C(F)(F)F)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C23H25F3N8O2/c1-4-33(22(35)31-19(23(24,25)26)14-34-28-8-9-29-34)15(2)16-6-5-7-17(12-16)18-13-32-11-10-27-20(32)21(30-18)36-3/h5-13,15,19H,4,14H2,1-3H3,(H,31,35)/t15-,19?/m1/s1
InChIKeyDWZTZJYICKBFPW-NYRJJRHWSA-N
MW502.50 g/mol
LogP3.72
Rot. Bonds8

About 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea

1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea (PubChem CID 164536305) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea
PubChem CID164536305
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea
SMILESCCN(C(=O)NC(Cn1nccn1)C(F)(F)F)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C23H25F3N8O2/c1-4-33(22(35)31-19(23(24,25)26)14-34-28-8-9-29-34)15(2)16-6-5-7-17(12-16)18-13-32-11-10-27-20(32)21(30-18)36-3/h5-13,15,19H,4,14H2,1-3H3,(H,31,35)/t15-,19?/m1/s1
InChIKeyDWZTZJYICKBFPW-NYRJJRHWSA-N
XLogP3.72
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea?
The IUPAC name of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea (CID 164536305) is 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea is CCN(C(=O)NC(Cn1nccn1)C(F)(F)F)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1.
What is the InChIKey of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea?
The InChIKey is DWZTZJYICKBFPW-NYRJJRHWSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-4-33(22(35)31-19(23(24,25)26)14-34-28-8-9-29-34)15(2)16-6-5-7-17(12-16)18-13-32-11-10-27-20(32)21(30-18)36-3/h5-13,15,19H,4,14H2,1-3H3,(H,31,35)/t15-,19?/m1/s1.
What are the key properties of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea?
1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea has a molecular weight of 502.50 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[1,1,1-trifluoro-3-(triazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 164536305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).