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

C28H30FN5O2 — CID 118696996

IUPAC1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(OC(C)(C)C)c(F)c5)cc34)C2)cc1
InChIInChI=1S/C28H30FN5O2/c1-18-5-7-19(8-6-18)13-30-27(35)22-14-33(15-22)26-24-12-21(16-34(24)32-17-31-26)20-9-10-25(23(29)11-20)36-28(2,3)4/h5-12,16-17,22H,13-15H2,1-4H3,(H,30,35)
InChIKeyHXIBWNUCKKFOCM-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.77
Rot. Bonds6

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

1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (PubChem CID 118696996) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
PubChem CID118696996
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(OC(C)(C)C)c(F)c5)cc34)C2)cc1
InChIInChI=1S/C28H30FN5O2/c1-18-5-7-19(8-6-18)13-30-27(35)22-14-33(15-22)26-24-12-21(16-34(24)32-17-31-26)20-9-10-25(23(29)11-20)36-28(2,3)4/h5-12,16-17,22H,13-15H2,1-4H3,(H,30,35)
InChIKeyHXIBWNUCKKFOCM-UHFFFAOYSA-N
XLogP4.77
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (CID 118696996) is 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(OC(C)(C)C)c(F)c5)cc34)C2)cc1.
What is the InChIKey of 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The InChIKey is HXIBWNUCKKFOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-18-5-7-19(8-6-18)13-30-27(35)22-14-33(15-22)26-24-12-21(16-34(24)32-17-31-26)20-9-10-25(23(29)11-20)36-28(2,3)4/h5-12,16-17,22H,13-15H2,1-4H3,(H,30,35).
What are the key properties of 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 4.77, 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-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 118696996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).