N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C30H28FN7O4S — CID 130447657

About N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 130447657) has the molecular formula C30H28FN7O4S and a molecular weight of 601.66 g/mol. Its IUPAC name is N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• PubChem CID: 130447657
• Molecular Formula: C30H28FN7O4S
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.19
• IUPAC Name: N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C30H28FN7O4S/c1-43(41,42)36-15-12-20(13-16-36)26-17-25(27-28(32)33-18-34-38(26)27)19-4-8-22(9-5-19)35-29(39)24-3-2-14-37(30(24)40)23-10-6-21(31)7-11-23/h2-11,14,17-18,20H,12-13,15-16H2,1H3,(H,35,39)(H2,32,33,34)
• InChIKey: GTYUKUURXPBNLQ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 144.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 130447657) is N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

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

What is the InChIKey of N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The InChIKey is GTYUKUURXPBNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O4S/c1-43(41,42)36-15-12-20(13-16-36)26-17-25(27-28(32)33-18-34-38(26)27)19-4-8-22(9-5-19)35-29(39)24-3-2-14-37(30(24)40)23-10-6-21(31)7-11-23/h2-11,14,17-18,20H,12-13,15-16H2,1H3,(H,35,39)(H2,32,33,34).

What are the key properties of N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 601.66 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 130447657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).