1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C38H35F2N5O4S — CID 67348824

About 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 67348824) has the molecular formula C38H35F2N5O4S and a molecular weight of 695.79 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 67348824
• Molecular Formula: C38H35F2N5O4S
• Molecular Weight: 695.79 g/mol
• Exact Mass: 695.24
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc4cc(-c5ccc(C(=O)NCCN6CCCCC6)cc5)sc34)c(F)c2)CC1
• InChI: InChI=1S/C38H35F2N5O4S/c39-26-8-10-27(11-9-26)45(37(48)38(15-16-38)36(41)47)28-12-13-31(29(40)22-28)49-32-14-17-42-30-23-33(50-34(30)32)24-4-6-25(7-5-24)35(46)43-18-21-44-19-2-1-3-20-44/h4-14,17,22-23H,1-3,15-16,18-21H2,(H2,41,47)(H,43,46)
• InChIKey: IWBPDUYDFKKSSC-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.79
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
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-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 67348824) is 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc4cc(-c5ccc(C(=O)NCCN6CCCCC6)cc5)sc34)c(F)c2)CC1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is IWBPDUYDFKKSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F2N5O4S/c39-26-8-10-27(11-9-26)45(37(48)38(15-16-38)36(41)47)28-12-13-31(29(40)22-28)49-32-14-17-42-30-23-33(50-34(30)32)24-4-6-25(7-5-24)35(46)43-18-21-44-19-2-1-3-20-44/h4-14,17,22-23H,1-3,15-16,18-21H2,(H2,41,47)(H,43,46).

What are the key properties of 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 695.79 g/mol, XLogP of 7.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67348824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).