1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C27H24ClF4N7O3 — CID 59232119

IUPAC1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncnn2c(C3CCN(C(=O)CO)CC3)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(Cl)c3)c12
InChIInChI=1S/C27H24ClF4N7O3/c28-18-9-15(1-4-20(18)36-26(42)37-21-10-16(27(30,31)32)2-3-19(21)29)17-11-22(39-24(17)25(33)34-13-35-39)14-5-7-38(8-6-14)23(41)12-40/h1-4,9-11,13-14,40H,5-8,12H2,(H2,33,34,35)(H2,36,37,42)
InChIKeyMMQKASYNKBOMIY-UHFFFAOYSA-N
MW605.98 g/mol
LogP5.13
Rot. Bonds5

About 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 59232119) has the molecular formula C27H24ClF4N7O3 and a molecular weight of 605.98 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID59232119
Molecular FormulaC27H24ClF4N7O3
Molecular Weight605.98 g/mol
Exact Mass605.16
IUPAC Name1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncnn2c(C3CCN(C(=O)CO)CC3)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(Cl)c3)c12
InChIInChI=1S/C27H24ClF4N7O3/c28-18-9-15(1-4-20(18)36-26(42)37-21-10-16(27(30,31)32)2-3-19(21)29)17-11-22(39-24(17)25(33)34-13-35-39)14-5-7-38(8-6-14)23(41)12-40/h1-4,9-11,13-14,40H,5-8,12H2,(H2,33,34,35)(H2,36,37,42)
InChIKeyMMQKASYNKBOMIY-UHFFFAOYSA-N
XLogP5.13
TPSA137.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.98
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 59232119) is 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncnn2c(C3CCN(C(=O)CO)CC3)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(Cl)c3)c12.
What is the InChIKey of 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is MMQKASYNKBOMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N7O3/c28-18-9-15(1-4-20(18)36-26(42)37-21-10-16(27(30,31)32)2-3-19(21)29)17-11-22(39-24(17)25(33)34-13-35-39)14-5-7-38(8-6-14)23(41)12-40/h1-4,9-11,13-14,40H,5-8,12H2,(H2,33,34,35)(H2,36,37,42).
What are the key properties of 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 605.98 g/mol, XLogP of 5.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59232119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).