methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

C31H28FN7O4 — CID 130447596

About methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 130447596) has the molecular formula C31H28FN7O4 and a molecular weight of 581.61 g/mol. Its IUPAC name is methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
• PubChem CID: 130447596
• Molecular Formula: C31H28FN7O4
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.22
• IUPAC Name: methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C31H28FN7O4/c1-43-31(42)37-15-12-20(13-16-37)26-17-25(27-28(33)34-18-35-39(26)27)19-4-8-22(9-5-19)36-29(40)24-3-2-14-38(30(24)41)23-10-6-21(32)7-11-23/h2-11,14,17-18,20H,12-13,15-16H2,1H3,(H,36,40)(H2,33,34,35)
• InChIKey: CTRQDBZEUSMBGZ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 136.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 130447596) is methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1.

What is the InChIKey of methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The InChIKey is CTRQDBZEUSMBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O4/c1-43-31(42)37-15-12-20(13-16-37)26-17-25(27-28(33)34-18-35-39(26)27)19-4-8-22(9-5-19)36-29(40)24-3-2-14-38(30(24)41)23-10-6-21(32)7-11-23/h2-11,14,17-18,20H,12-13,15-16H2,1H3,(H,36,40)(H2,33,34,35).

What are the key properties of methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 581.61 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-amino-5-[4-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 130447596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).