4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C15H14F4N6O — CID 89020297

IUPAC4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESNC1=NC=NN2CC(C(=O)NCC(F)(F)F)C(c3ccc(N)c(F)c3)=C12
InChIInChI=1S/C15H14F4N6O/c16-9-3-7(1-2-10(9)20)11-8(14(26)22-5-15(17,18)19)4-25-12(11)13(21)23-6-24-25/h1-3,6,8H,4-5,20H2,(H,22,26)(H2,21,23,24)
InChIKeyCNDDERLXWKSKOI-UHFFFAOYSA-N
MW370.31 g/mol
LogP1.04
Rot. Bonds3

About 4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 89020297) has the molecular formula C15H14F4N6O and a molecular weight of 370.31 g/mol. Its IUPAC name is 4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID89020297
Molecular FormulaC15H14F4N6O
Molecular Weight370.31 g/mol
Exact Mass370.12
IUPAC Name4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESNC1=NC=NN2CC(C(=O)NCC(F)(F)F)C(c3ccc(N)c(F)c3)=C12
InChIInChI=1S/C15H14F4N6O/c16-9-3-7(1-2-10(9)20)11-8(14(26)22-5-15(17,18)19)4-25-12(11)13(21)23-6-24-25/h1-3,6,8H,4-5,20H2,(H,22,26)(H2,21,23,24)
InChIKeyCNDDERLXWKSKOI-UHFFFAOYSA-N
XLogP1.04
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 89020297) is 4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is NC1=NC=NN2CC(C(=O)NCC(F)(F)F)C(c3ccc(N)c(F)c3)=C12.
What is the InChIKey of 4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is CNDDERLXWKSKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N6O/c16-9-3-7(1-2-10(9)20)11-8(14(26)22-5-15(17,18)19)4-25-12(11)13(21)23-6-24-25/h1-3,6,8H,4-5,20H2,(H,22,26)(H2,21,23,24).
What are the key properties of 4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 370.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-amino-3-fluorophenyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 89020297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).