N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C₂₂H₂₂FN₇O — CID 118696829

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696829) has the molecular formula C₂₂H₂₂FN₇O and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• PubChem CID: 118696829
• Molecular Formula: C₂₂H₂₂FN₇O
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.19
• IUPAC Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
• SMILES: C[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)C1)c1ccc(F)cc1
• InChI: InChI=1S/C22H22FN7O/c1-14(15-3-5-19(23)6-4-15)27-22(31)18-10-29(11-18)21-20-7-16(12-30(20)26-13-24-21)17-8-25-28(2)9-17/h3-9,12-14,18H,10-11H2,1-2H3,(H,27,31)/t14-/m0/s1
• InChIKey: WZQCPZYMHLPCHI-AWEZNQCLSA-N
• XLogP: 2.58
• TPSA: 80.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696829) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-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-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is C[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)C1)c1ccc(F)cc1.

What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

The InChIKey is WZQCPZYMHLPCHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-14(15-3-5-19(23)6-4-15)27-22(31)18-10-29(11-18)21-20-7-16(12-30(20)26-13-24-21)17-8-25-28(2)9-17/h3-9,12-14,18H,10-11H2,1-2H3,(H,27,31)/t14-/m0/s1.

What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118696829 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.