1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide

C41H34Cl2F2N14O2 — CID 145014978

About 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide

1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide (PubChem CID 145014978) has the molecular formula C41H34Cl2F2N14O2 and a molecular weight of 863.72 g/mol. Its IUPAC name is 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide
• PubChem CID: 145014978
• Molecular Formula: C41H34Cl2F2N14O2
• Molecular Weight: 863.72 g/mol
• Exact Mass: 862.23
• IUPAC Name: 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide
• SMILES: Cn1cc(-c2cc3c(N4CC(N(C(=O)Cc5ccc(Cl)cc5F)n5cc(-c6cc7c(N8CC(C(=O)NCc9ccc(Cl)cc9F)C8)ncnn7c6)cn5)C4)ncnn3c2)cn1
• InChI: InChI=1S/C41H34Cl2F2N14O2/c1-53-14-28(12-49-53)26-6-37-40(48-23-52-56(37)17-26)55-20-33(21-55)59(38(60)8-24-2-4-31(42)9-34(24)44)58-19-29(13-50-58)27-7-36-39(47-22-51-57(36)18-27)54-15-30(16-54)41(61)46-11-25-3-5-32(43)10-35(25)45/h2-7,9-10,12-14,17-19,22-23,30,33H,8,11,15-16,20-21H2,1H3,(H,46,61)
• InChIKey: BTTJLBZKTVXXIT-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 151.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.72
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide?

The IUPAC name of 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide (CID 145014978) is 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide.

What is the SMILES notation for 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide?

The canonical SMILES for 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide is Cn1cc(-c2cc3c(N4CC(N(C(=O)Cc5ccc(Cl)cc5F)n5cc(-c6cc7c(N8CC(C(=O)NCc9ccc(Cl)cc9F)C8)ncnn7c6)cn5)C4)ncnn3c2)cn1.

What is the InChIKey of 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide?

The InChIKey is BTTJLBZKTVXXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34Cl2F2N14O2/c1-53-14-28(12-49-53)26-6-37-40(48-23-52-56(37)17-26)55-20-33(21-55)59(38(60)8-24-2-4-31(42)9-34(24)44)58-19-29(13-50-58)27-7-36-39(47-22-51-57(36)18-27)54-15-30(16-54)41(61)46-11-25-3-5-32(43)10-35(25)45/h2-7,9-10,12-14,17-19,22-23,30,33H,8,11,15-16,20-21H2,1H3,(H,46,61).

What are the key properties of 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide?

1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide has a molecular weight of 863.72 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[[2-(4-chloro-2-fluorophenyl)acetyl]-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]amino]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chloro-2-fluorophenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 145014978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).