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

C34H35FN6O4S — CID 165092765

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

N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-carboxamide (PubChem CID 165092765) has the molecular formula C34H35FN6O4S and a molecular weight of 642.76 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]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-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]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-carboxamide
• PubChem CID: 165092765
• Molecular Formula: C34H35FN6O4S
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.24
• IUPAC Name: N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-carboxamide
• SMILES: CS(=O)(=O)N1CCC(c2cc(-c3ccc(NC(=O)C4=CC=CC(CCc5ccc(F)cc5)CC4=O)cc3)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C34H35FN6O4S/c1-46(44,45)40-17-15-25(16-18-40)30-20-29(32-33(36)37-21-38-41(30)32)24-9-13-27(14-10-24)39-34(43)28-4-2-3-23(19-31(28)42)6-5-22-7-11-26(35)12-8-22/h2-4,7-14,20-21,23,25H,5-6,15-19H2,1H3,(H,39,43)(H2,36,37,38)
• InChIKey: WZLISGMXXULXJW-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 139.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-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]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-carboxamide (CID 165092765) is N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-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]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-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]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-carboxamide is CS(=O)(=O)N1CCC(c2cc(-c3ccc(NC(=O)C4=CC=CC(CCc5ccc(F)cc5)CC4=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]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-carboxamide?

The InChIKey is WZLISGMXXULXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O4S/c1-46(44,45)40-17-15-25(16-18-40)30-20-29(32-33(36)37-21-38-41(30)32)24-9-13-27(14-10-24)39-34(43)28-4-2-3-23(19-31(28)42)6-5-22-7-11-26(35)12-8-22/h2-4,7-14,20-21,23,25H,5-6,15-19H2,1H3,(H,39,43)(H2,36,37,38).

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]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-carboxamide?

N-[4-[4-amino-7-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-5-[2-(4-fluorophenyl)ethyl]-7-oxocyclohepta-1,3-diene-1-carboxamide is sourced from PubChem (CID 165092765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).