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

C26H30ClN7O2 — CID 118697041

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

N-[(1S)-1-(4-chlorophenyl)propyl]-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 118697041) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)propyl]-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 Name: N-[(1S)-1-(4-chlorophenyl)propyl]-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: 118697041
• Molecular Formula: C26H30ClN7O2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.21
• IUPAC Name: N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• SMILES: CC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(CC(C)(C)O)c4)cc23)C1)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H30ClN7O2/c1-4-22(17-5-7-21(27)8-6-17)31-25(35)20-11-32(12-20)24-23-9-18(14-34(23)30-16-28-24)19-10-29-33(13-19)15-26(2,3)36/h5-10,13-14,16,20,22,36H,4,11-12,15H2,1-3H3,(H,31,35)/t22-/m0/s1
• InChIKey: ZRNSIMIBVYQBGC-QFIPXVFZSA-N
• XLogP: 3.72
• TPSA: 100.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-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-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697041) is N-[(1S)-1-(4-chlorophenyl)propyl]-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-[(1S)-1-(4-chlorophenyl)propyl]-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-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(CC(C)(C)O)c4)cc23)C1)c1ccc(Cl)cc1.

What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)propyl]-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 ZRNSIMIBVYQBGC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30ClN7O2/c1-4-22(17-5-7-21(27)8-6-17)31-25(35)20-11-32(12-20)24-23-9-18(14-34(23)30-16-28-24)19-10-29-33(13-19)15-26(2,3)36/h5-10,13-14,16,20,22,36H,4,11-12,15H2,1-3H3,(H,31,35)/t22-/m0/s1.

What are the key properties of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

N-[(1S)-1-(4-chlorophenyl)propyl]-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 508.03 g/mol, XLogP of 3.72, 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-chlorophenyl)propyl]-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 118697041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).