N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C24H27N7O2 — CID 118696878

IUPACN-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc([C@H](CCO)NC(=O)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)cc1
InChIInChI=1S/C24H27N7O2/c1-16-3-5-17(6-4-16)21(7-8-32)28-24(33)20-12-30(13-20)23-22-9-18(14-31(22)27-15-25-23)19-10-26-29(2)11-19/h3-6,9-11,14-15,20-21,32H,7-8,12-13H2,1-2H3,(H,28,33)/t21-/m0/s1
InChIKeyCGNVSZHABKILHX-NRFANRHFSA-N
MW445.53 g/mol
LogP2.11
Rot. Bonds7

About N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696878) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696878
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC NameN-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc([C@H](CCO)NC(=O)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)cc1
InChIInChI=1S/C24H27N7O2/c1-16-3-5-17(6-4-16)21(7-8-32)28-24(33)20-12-30(13-20)23-22-9-18(14-31(22)27-15-25-23)19-10-26-29(2)11-19/h3-6,9-11,14-15,20-21,32H,7-8,12-13H2,1-2H3,(H,28,33)/t21-/m0/s1
InChIKeyCGNVSZHABKILHX-NRFANRHFSA-N
XLogP2.11
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-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)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696878) is N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cc1ccc([C@H](CCO)NC(=O)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)cc1.
What is the InChIKey of N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is CGNVSZHABKILHX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-16-3-5-17(6-4-16)21(7-8-32)28-24(33)20-12-30(13-20)23-22-9-18(14-31(22)27-15-25-23)19-10-26-29(2)11-19/h3-6,9-11,14-15,20-21,32H,7-8,12-13H2,1-2H3,(H,28,33)/t21-/m0/s1.
What are the key properties of N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-hydroxy-1-(4-methylphenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).