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

C27H32ClN7O — CID 145015037

About N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3-methylbutan-2-yl)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-methylbutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 145015037) has the molecular formula C27H32ClN7O and a molecular weight of 506.05 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3-methylbutan-2-yl)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-methylbutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• PubChem CID: 145015037
• Molecular Formula: C27H32ClN7O
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3-methylbutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• SMILES: CCC(NC(=O)C1CN(c2ncnn3cc(-c4cnn(C(C)C(C)C)c4)cc23)C1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H32ClN7O/c1-5-24(19-6-8-23(28)9-7-19)32-27(36)22-12-33(13-22)26-25-10-20(14-35(25)31-16-29-26)21-11-30-34(15-21)18(4)17(2)3/h6-11,14-18,22,24H,5,12-13H2,1-4H3,(H,32,36)
• InChIKey: OAJQPYPBAKYAGJ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 80.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	5.17
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-methylbutan-2-yl)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-methylbutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 145015037) is N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3-methylbutan-2-yl)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-methylbutan-2-yl)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-methylbutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CCC(NC(=O)C1CN(c2ncnn3cc(-c4cnn(C(C)C(C)C)c4)cc23)C1)c1ccc(Cl)cc1.

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

The InChIKey is OAJQPYPBAKYAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O/c1-5-24(19-6-8-23(28)9-7-19)32-27(36)22-12-33(13-22)26-25-10-20(14-35(25)31-16-29-26)21-11-30-34(15-21)18(4)17(2)3/h6-11,14-18,22,24H,5,12-13H2,1-4H3,(H,32,36).

What are the key properties of N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3-methylbutan-2-yl)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-methylbutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 506.05 g/mol, XLogP of 5.17, 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-methylbutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 145015037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).