N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C31H22F2N4O3S — CID 71097774

About N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 71097774) has the molecular formula C31H22F2N4O3S and a molecular weight of 568.61 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 71097774
• Molecular Formula: C31H22F2N4O3S
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.14
• IUPAC Name: N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: O=C1CC=C(c2cc3nccc(Cc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1
• InChI: InChI=1S/C31H22F2N4O3S/c32-21-4-7-23(8-5-21)37-31(40)25(12-14-35-37)30(39)36-22-6-1-19(26(33)16-22)15-20-11-13-34-27-17-28(41-29(20)27)18-2-9-24(38)10-3-18/h1-2,4-8,11-14,16-17H,3,9-10,15H2,(H,36,39)
• InChIKey: GNRWCDAYGGMWET-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 71097774) is N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is O=C1CC=C(c2cc3nccc(Cc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1.

What is the InChIKey of N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is GNRWCDAYGGMWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O3S/c32-21-4-7-23(8-5-21)37-31(40)25(12-14-35-37)30(39)36-22-6-1-19(26(33)16-22)15-20-11-13-34-27-17-28(41-29(20)27)18-2-9-24(38)10-3-18/h1-2,4-8,11-14,16-17H,3,9-10,15H2,(H,36,39).

What are the key properties of N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 568.61 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[2-(4-oxocyclohexen-1-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 71097774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).