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

C25H28FN7O2 — CID 118696963

IUPACN-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5cnn(CC(C)(C)O)c5)cc34)C2)c(F)c1
InChIInChI=1S/C25H28FN7O2/c1-16-4-5-17(21(26)6-16)8-27-24(34)20-10-31(11-20)23-22-7-18(13-33(22)30-15-28-23)19-9-29-32(12-19)14-25(2,3)35/h4-7,9,12-13,15,20,35H,8,10-11,14H2,1-3H3,(H,27,34)
InChIKeyGBBIHBPHBIUQSQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.56
Rot. Bonds7

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

N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696963) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696963
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC NameN-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5cnn(CC(C)(C)O)c5)cc34)C2)c(F)c1
InChIInChI=1S/C25H28FN7O2/c1-16-4-5-17(21(26)6-16)8-27-24(34)20-10-31(11-20)23-22-7-18(13-33(22)30-15-28-23)19-9-29-32(12-19)14-25(2,3)35/h4-7,9,12-13,15,20,35H,8,10-11,14H2,1-3H3,(H,27,34)
InChIKeyGBBIHBPHBIUQSQ-UHFFFAOYSA-N
XLogP2.56
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696963) is N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5cnn(CC(C)(C)O)c5)cc34)C2)c(F)c1.
What is the InChIKey of N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is GBBIHBPHBIUQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-16-4-5-17(21(26)6-16)8-27-24(34)20-10-31(11-20)23-22-7-18(13-33(22)30-15-28-23)19-9-29-32(12-19)14-25(2,3)35/h4-7,9,12-13,15,20,35H,8,10-11,14H2,1-3H3,(H,27,34).
What are the key properties of N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).