1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C24H17F7N8O — CID 87086915

About 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 87086915) has the molecular formula C24H17F7N8O and a molecular weight of 566.44 g/mol. Its IUPAC name is 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 87086915
• Molecular Formula: C24H17F7N8O
• Molecular Weight: 566.44 g/mol
• Exact Mass: 566.14
• IUPAC Name: 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: N#Cc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn2c1CNCC(F)(F)F
• InChI: InChI=1S/C24H17F7N8O/c25-16-6-3-13(24(29,30)31)7-17(16)38-22(40)37-14-4-1-12(2-5-14)19-15(8-32)18(9-34-10-23(26,27)28)39-20(19)21(33)35-11-36-39/h1-7,11,34H,9-10H2,(H2,33,35,36)(H2,37,38,40)
• InChIKey: FJMUAXHPQPMSHS-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 133.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.44
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 87086915) is 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is N#Cc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn2c1CNCC(F)(F)F.

What is the InChIKey of 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is FJMUAXHPQPMSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7N8O/c25-16-6-3-13(24(29,30)31)7-17(16)38-22(40)37-14-4-1-12(2-5-14)19-15(8-32)18(9-34-10-23(26,27)28)39-20(19)21(33)35-11-36-39/h1-7,11,34H,9-10H2,(H2,33,35,36)(H2,37,38,40).

What are the key properties of 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 566.44 g/mol, XLogP of 5.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87086915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).