N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide

C56H41F3N11O5S2+ — CID 147101845

About N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide

N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide (PubChem CID 147101845) has the molecular formula C56H41F3N11O5S2+ and a molecular weight of 1069.14 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
• PubChem CID: 147101845
• Molecular Formula: C56H41F3N11O5S2+
• Molecular Weight: 1069.14 g/mol
• Exact Mass: 1068.27
• IUPAC Name: N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(Oc3cc4c[n+](-c5ccc(CC(=O)NC(=S)Nc6ccc(Oc7ccnc8cc(-c9cn(C)cn9)sc78)c(F)c6)cc5)n(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C56H40F3N11O5S2/c1-31-4-15-40(55(73)70(31)39-13-7-35(57)8-14-39)54(72)64-36-9-16-48(42(58)22-36)75-50-21-33-28-69(68(3)46(33)24-41(50)34-26-62-63-27-34)38-11-5-32(6-12-38)20-52(71)66-56(76)65-37-10-17-47(43(59)23-37)74-49-18-19-60-44-25-51(77-53(44)49)45-29-67(2)30-61-45/h4-19,21-30H,20H2,1-3H3,(H3,64,65,66,71,72,76)/p+1
• InChIKey: CSDNGXQHEARYQN-UHFFFAOYSA-O
• XLogP: 10.62
• TPSA: 178.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.14
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide (CID 147101845) is N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide is Cc1ccc(C(=O)Nc2ccc(Oc3cc4c[n+](-c5ccc(CC(=O)NC(=S)Nc6ccc(Oc7ccnc8cc(-c9cn(C)cn9)sc78)c(F)c6)cc5)n(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1.

What is the InChIKey of N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The InChIKey is CSDNGXQHEARYQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H40F3N11O5S2/c1-31-4-15-40(55(73)70(31)39-13-7-35(57)8-14-39)54(72)64-36-9-16-48(42(58)22-36)75-50-21-33-28-69(68(3)46(33)24-41(50)34-26-62-63-27-34)38-11-5-32(6-12-38)20-52(71)66-56(76)65-37-10-17-47(43(59)23-37)74-49-18-19-60-44-25-51(77-53(44)49)45-29-67(2)30-61-45/h4-19,21-30H,20H2,1-3H3,(H3,64,65,66,71,72,76)/p+1.

What are the key properties of N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 1069.14 g/mol, XLogP of 10.62, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[2-[4-[2-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioylamino]-2-oxoethyl]phenyl]-1-methyl-6-(1H-pyrazol-4-yl)indazol-2-ium-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 147101845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).