4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde

C22H15F4N5O2 — CID 157454534

IUPAC4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde
SMILESNc1ncnn2cc(C=O)c(-c3ccc(CC(=O)Cc4cc(C(F)(F)F)ccn4)c(F)c3)c12
InChIInChI=1S/C22H15F4N5O2/c23-18-6-13(19-14(10-32)9-31-20(19)21(27)29-11-30-31)2-1-12(18)5-17(33)8-16-7-15(3-4-28-16)22(24,25)26/h1-4,6-7,9-11H,5,8H2,(H2,27,29,30)
InChIKeyBTERTQDFADGSNG-UHFFFAOYSA-N
MW457.39 g/mol
LogP3.70
Rot. Bonds6

About 4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde

4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde (PubChem CID 157454534) has the molecular formula C22H15F4N5O2 and a molecular weight of 457.39 g/mol. Its IUPAC name is 4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde.

Molecular Properties

Compound Name4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde
PubChem CID157454534
Molecular FormulaC22H15F4N5O2
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC Name4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde
SMILESNc1ncnn2cc(C=O)c(-c3ccc(CC(=O)Cc4cc(C(F)(F)F)ccn4)c(F)c3)c12
InChIInChI=1S/C22H15F4N5O2/c23-18-6-13(19-14(10-32)9-31-20(19)21(27)29-11-30-31)2-1-12(18)5-17(33)8-16-7-15(3-4-28-16)22(24,25)26/h1-4,6-7,9-11H,5,8H2,(H2,27,29,30)
InChIKeyBTERTQDFADGSNG-UHFFFAOYSA-N
XLogP3.70
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
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 4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde?
The IUPAC name of 4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde (CID 157454534) is 4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde.
What is the SMILES notation for 4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde?
The canonical SMILES for 4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde is Nc1ncnn2cc(C=O)c(-c3ccc(CC(=O)Cc4cc(C(F)(F)F)ccn4)c(F)c3)c12.
What is the InChIKey of 4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde?
The InChIKey is BTERTQDFADGSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N5O2/c23-18-6-13(19-14(10-32)9-31-20(19)21(27)29-11-30-31)2-1-12(18)5-17(33)8-16-7-15(3-4-28-16)22(24,25)26/h1-4,6-7,9-11H,5,8H2,(H2,27,29,30).
What are the key properties of 4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde?
4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde has a molecular weight of 457.39 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-fluoro-4-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbaldehyde is sourced from PubChem (CID 157454534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).