1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C37H34F2N4O5S — CID 67491243

About 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 67491243) has the molecular formula C37H34F2N4O5S and a molecular weight of 684.77 g/mol. Its IUPAC name is 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 67491243
• Molecular Formula: C37H34F2N4O5S
• Molecular Weight: 684.77 g/mol
• Exact Mass: 684.22
• IUPAC Name: 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COC[C@H](C)N(Cc1ccc(-c2cc3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)c3s2)cc1)C(C)=O
• InChI: InChI=1S/C37H34F2N4O5S/c1-22(21-47-3)42(23(2)44)20-24-4-6-25(7-5-24)33-19-30-34(49-33)32(14-17-41-30)48-31-13-12-28(18-29(31)39)43(27-10-8-26(38)9-11-27)36(46)37(15-16-37)35(40)45/h4-14,17-19,22H,15-16,20-21H2,1-3H3,(H2,40,45)/t22-/m0/s1
• InChIKey: XUBHOJAANZRGET-QFIPXVFZSA-N
• XLogP: 7.35
• TPSA: 115.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.77
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 67491243) is 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COC[C@H](C)N(Cc1ccc(-c2cc3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)c3s2)cc1)C(C)=O.

What is the InChIKey of 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is XUBHOJAANZRGET-QFIPXVFZSA-N. The full InChI is InChI=1S/C37H34F2N4O5S/c1-22(21-47-3)42(23(2)44)20-24-4-6-25(7-5-24)33-19-30-34(49-33)32(14-17-41-30)48-31-13-12-28(18-29(31)39)43(27-10-8-26(38)9-11-27)36(46)37(15-16-37)35(40)45/h4-14,17-19,22H,15-16,20-21H2,1-3H3,(H2,40,45)/t22-/m0/s1.

What are the key properties of 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 684.77 g/mol, XLogP of 7.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67491243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).