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

C25H25ClF3N7O — CID 145014992

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

N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 145014992) has the molecular formula C25H25ClF3N7O and a molecular weight of 531.97 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• PubChem CID: 145014992
• Molecular Formula: C25H25ClF3N7O
• Molecular Weight: 531.97 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• SMILES: CCC(NC(=O)C1CN(c2ncnn3cc(-c4cnn(CCC(F)(F)F)c4)cc23)C1)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H25ClF3N7O/c1-2-21(16-3-5-20(26)6-4-16)33-24(37)19-11-34(12-19)23-22-9-17(14-36(22)32-15-30-23)18-10-31-35(13-18)8-7-25(27,28)29/h3-6,9-10,13-15,19,21H,2,7-8,11-12H2,1H3,(H,33,37)
• InChIKey: NZQFPFPUGVVSNC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 80.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.97
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The IUPAC name of N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 145014992) is N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CCC(NC(=O)C1CN(c2ncnn3cc(-c4cnn(CCC(F)(F)F)c4)cc23)C1)c1ccc(Cl)cc1.

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

The InChIKey is NZQFPFPUGVVSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O/c1-2-21(16-3-5-20(26)6-4-16)33-24(37)19-11-34(12-19)23-22-9-17(14-36(22)32-15-30-23)18-10-31-35(13-18)8-7-25(27,28)29/h3-6,9-10,13-15,19,21H,2,7-8,11-12H2,1H3,(H,33,37).

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

N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 531.97 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 145014992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).