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

C26H24F4N8O3 — CID 66814418

IUPAC1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESNc1ncnn2c(C3CCCCN3C(=O)CO)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c(F)c3)c12
InChIInChI=1S/C26H24F4N8O3/c27-17-9-14(4-5-18(17)35-25(41)36-21-10-15(6-7-32-21)26(28,29)30)16-11-20(38-23(16)24(31)33-13-34-38)19-3-1-2-8-37(19)22(40)12-39/h4-7,9-11,13,19,39H,1-3,8,12H2,(H2,31,33,34)(H2,32,35,36,41)
InChIKeyUFLUFERAUDYSKC-UHFFFAOYSA-N
MW572.52 g/mol
LogP4.22
Rot. Bonds5

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

1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 66814418) has the molecular formula C26H24F4N8O3 and a molecular weight of 572.52 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID66814418
Molecular FormulaC26H24F4N8O3
Molecular Weight572.52 g/mol
Exact Mass572.19
IUPAC Name1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESNc1ncnn2c(C3CCCCN3C(=O)CO)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c(F)c3)c12
InChIInChI=1S/C26H24F4N8O3/c27-17-9-14(4-5-18(17)35-25(41)36-21-10-15(6-7-32-21)26(28,29)30)16-11-20(38-23(16)24(31)33-13-34-38)19-3-1-2-8-37(19)22(40)12-39/h4-7,9-11,13,19,39H,1-3,8,12H2,(H2,31,33,34)(H2,32,35,36,41)
InChIKeyUFLUFERAUDYSKC-UHFFFAOYSA-N
XLogP4.22
TPSA150.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]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-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 66814418) is 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is Nc1ncnn2c(C3CCCCN3C(=O)CO)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c(F)c3)c12.
What is the InChIKey of 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is UFLUFERAUDYSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8O3/c27-17-9-14(4-5-18(17)35-25(41)36-21-10-15(6-7-32-21)26(28,29)30)16-11-20(38-23(16)24(31)33-13-34-38)19-3-1-2-8-37(19)22(40)12-39/h4-7,9-11,13,19,39H,1-3,8,12H2,(H2,31,33,34)(H2,32,35,36,41).
What are the key properties of 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 572.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 66814418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).