1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide

C25H24FN5O2 — CID 118696875

IUPAC1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCOc1ccc(-c2cc3c(N4CC(C(=O)NCc5ccc(C)cc5)C4)ncnn3c2)cc1F
InChIInChI=1S/C25H24FN5O2/c1-16-3-5-17(6-4-16)11-27-25(32)20-12-30(13-20)24-22-10-19(14-31(22)29-15-28-24)18-7-8-23(33-2)21(26)9-18/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,32)
InChIKeyQYQPRGLOPFEJLB-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.61
Rot. Bonds6

About 1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide

1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (PubChem CID 118696875) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
PubChem CID118696875
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCOc1ccc(-c2cc3c(N4CC(C(=O)NCc5ccc(C)cc5)C4)ncnn3c2)cc1F
InChIInChI=1S/C25H24FN5O2/c1-16-3-5-17(6-4-16)11-27-25(32)20-12-30(13-20)24-22-10-19(14-31(22)29-15-28-24)18-7-8-23(33-2)21(26)9-18/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,32)
InChIKeyQYQPRGLOPFEJLB-UHFFFAOYSA-N
XLogP3.61
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (CID 118696875) is 1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is COc1ccc(-c2cc3c(N4CC(C(=O)NCc5ccc(C)cc5)C4)ncnn3c2)cc1F.
What is the InChIKey of 1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The InChIKey is QYQPRGLOPFEJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-16-3-5-17(6-4-16)11-27-25(32)20-12-30(13-20)24-22-10-19(14-31(22)29-15-28-24)18-7-8-23(33-2)21(26)9-18/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,32).
What are the key properties of 1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 118696875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).