1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea

C20H14F3N7O2 — CID 59232186

IUPAC1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESNc1ncnn2c(C=O)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)n4)cc3)c12
InChIInChI=1S/C20H14F3N7O2/c21-20(22,23)15-2-1-3-16(28-15)29-19(32)27-12-6-4-11(5-7-12)14-8-13(9-31)30-17(14)18(24)25-10-26-30/h1-10H,(H2,24,25,26)(H2,27,28,29,32)
InChIKeyLPRYOPGDCBNUJJ-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.85
Rot. Bonds4

About 1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea

1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 59232186) has the molecular formula C20H14F3N7O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID59232186
Molecular FormulaC20H14F3N7O2
Molecular Weight441.37 g/mol
Exact Mass441.12
IUPAC Name1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESNc1ncnn2c(C=O)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)n4)cc3)c12
InChIInChI=1S/C20H14F3N7O2/c21-20(22,23)15-2-1-3-16(28-15)29-19(32)27-12-6-4-11(5-7-12)14-8-13(9-31)30-17(14)18(24)25-10-26-30/h1-10H,(H2,24,25,26)(H2,27,28,29,32)
InChIKeyLPRYOPGDCBNUJJ-UHFFFAOYSA-N
XLogP3.85
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea (CID 59232186) is 1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea is Nc1ncnn2c(C=O)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)n4)cc3)c12.
What is the InChIKey of 1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is LPRYOPGDCBNUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O2/c21-20(22,23)15-2-1-3-16(28-15)29-19(32)27-12-6-4-11(5-7-12)14-8-13(9-31)30-17(14)18(24)25-10-26-30/h1-10H,(H2,24,25,26)(H2,27,28,29,32).
What are the key properties of 1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 441.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 59232186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).