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

C26H30ClN7O2 — CID 118697042

About N-[(1S)-1-(4-chlorophenyl)propyl]-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-chlorophenyl)propyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697042) 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-[(2S)-2-hydroxybutyl]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-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• PubChem CID: 118697042
• Molecular Formula: C26H30ClN7O2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.21
• IUPAC Name: N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• SMILES: CC[C@H](O)Cn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](CC)c5ccc(Cl)cc5)C4)ncnn3c2)cn1
• InChI: InChI=1S/C26H30ClN7O2/c1-3-22(35)15-33-13-19(10-29-33)18-9-24-25(28-16-30-34(24)14-18)32-11-20(12-32)26(36)31-23(4-2)17-5-7-21(27)8-6-17/h5-10,13-14,16,20,22-23,35H,3-4,11-12,15H2,1-2H3,(H,31,36)/t22-,23-/m0/s1
• InChIKey: BRZUKDJBKVJYED-GOTSBHOMSA-N
• XLogP: 3.72
• TPSA: 100.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• 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-[(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-chlorophenyl)propyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697042) is N-[(1S)-1-(4-chlorophenyl)propyl]-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-chlorophenyl)propyl]-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-chlorophenyl)propyl]-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](CC)c5ccc(Cl)cc5)C4)ncnn3c2)cn1.

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

What are the key properties of N-[(1S)-1-(4-chlorophenyl)propyl]-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-chlorophenyl)propyl]-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 508.03 g/mol, XLogP of 3.72, 9 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-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).