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

C28H30ClN5O2 — CID 118697029

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

N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697029) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• PubChem CID: 118697029
• Molecular Formula: C28H30ClN5O2
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• SMILES: CC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc(OC(C)C)cc4)cc23)C1)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H30ClN5O2/c1-4-25(20-5-9-23(29)10-6-20)32-28(35)22-14-33(15-22)27-26-13-21(16-34(26)31-17-30-27)19-7-11-24(12-8-19)36-18(2)3/h5-13,16-18,22,25H,4,14-15H2,1-3H3,(H,32,35)/t25-/m0/s1
• InChIKey: CMZBTVJLLZPZAD-VWLOTQADSA-N
• XLogP: 5.54
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697029) is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc(OC(C)C)cc4)cc23)C1)c1ccc(Cl)cc1.

What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The InChIKey is CMZBTVJLLZPZAD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-4-25(20-5-9-23(29)10-6-20)32-28(35)22-14-33(15-22)27-26-13-21(16-34(26)31-17-30-27)19-7-11-24(12-8-19)36-18(2)3/h5-13,16-18,22,25H,4,14-15H2,1-3H3,(H,32,35)/t25-/m0/s1.

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

N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 504.03 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).