N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C25H28FN7O2 — CID 118696968

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC[C@H](O)Cn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C25H28FN7O2/c1-3-22(34)14-32-12-19(9-28-32)18-8-23-24(27-15-29-33(23)13-18)31-10-20(11-31)25(35)30-16(2)17-4-6-21(26)7-5-17/h4-9,12-13,15-16,20,22,34H,3,10-11,14H2,1-2H3,(H,30,35)/t16-,22-/m0/s1
InChIKeyGBFRIMDUYOOOIZ-AOMKIAJQSA-N
MW477.54 g/mol
LogP2.82
Rot. Bonds8

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696968) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696968
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC[C@H](O)Cn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C25H28FN7O2/c1-3-22(34)14-32-12-19(9-28-32)18-8-23-24(27-15-29-33(23)13-18)31-10-20(11-31)25(35)30-16(2)17-4-6-21(26)7-5-17/h4-9,12-13,15-16,20,22,34H,3,10-11,14H2,1-2H3,(H,30,35)/t16-,22-/m0/s1
InChIKeyGBFRIMDUYOOOIZ-AOMKIAJQSA-N
XLogP2.82
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]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-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696968) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC[C@H](O)Cn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is GBFRIMDUYOOOIZ-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-3-22(34)14-32-12-19(9-28-32)18-8-23-24(27-15-29-33(23)13-18)31-10-20(11-31)25(35)30-16(2)17-4-6-21(26)7-5-17/h4-9,12-13,15-16,20,22,34H,3,10-11,14H2,1-2H3,(H,30,35)/t16-,22-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]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 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).