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

C27H26F3N5O2 — CID 118697047

IUPACN-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(C(C)(O)C(F)(F)F)cc5)cc34)C2)cc1
InChIInChI=1S/C27H26F3N5O2/c1-17-3-5-18(6-4-17)12-31-25(36)21-13-34(14-21)24-23-11-20(15-35(23)33-16-32-24)19-7-9-22(10-8-19)26(2,37)27(28,29)30/h3-11,15-16,21,37H,12-14H2,1-2H3,(H,31,36)
InChIKeyKVBXLUFTELNHOP-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.23
Rot. Bonds6

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

N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697047) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118697047
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC NameN-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(C(C)(O)C(F)(F)F)cc5)cc34)C2)cc1
InChIInChI=1S/C27H26F3N5O2/c1-17-3-5-18(6-4-17)12-31-25(36)21-13-34(14-21)24-23-11-20(15-35(23)33-16-32-24)19-7-9-22(10-8-19)26(2,37)27(28,29)30/h3-11,15-16,21,37H,12-14H2,1-2H3,(H,31,36)
InChIKeyKVBXLUFTELNHOP-UHFFFAOYSA-N
XLogP4.23
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697047) is N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(C(C)(O)C(F)(F)F)cc5)cc34)C2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is KVBXLUFTELNHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-17-3-5-18(6-4-17)12-31-25(36)21-13-34(14-21)24-23-11-20(15-35(23)33-16-32-24)19-7-9-22(10-8-19)26(2,37)27(28,29)30/h3-11,15-16,21,37H,12-14H2,1-2H3,(H,31,36).
What are the key properties of N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).