1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C34H32F2N6O3S — CID 58790304

About 1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 58790304) has the molecular formula C34H32F2N6O3S and a molecular weight of 642.73 g/mol. Its IUPAC name is 1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 58790304
• Molecular Formula: C34H32F2N6O3S
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.22
• IUPAC Name: 1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCCN5CCCC5)cn4)sc23)c(F)c1)C1(C(=O)Nc2ccccc2F)CC1
• InChI: InChI=1S/C34H32F2N6O3S/c35-23-6-1-2-7-25(23)40-33(44)34(11-12-34)32(43)39-22-8-9-28(24(36)18-22)45-29-10-13-37-26-19-30(46-31(26)29)27-20-42(21-38-27)17-5-16-41-14-3-4-15-41/h1-2,6-10,13,18-21H,3-5,11-12,14-17H2,(H,39,43)(H,40,44)
• InChIKey: HUDHVAKUTTWEGP-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 58790304) is 1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCCN5CCCC5)cn4)sc23)c(F)c1)C1(C(=O)Nc2ccccc2F)CC1.

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

The InChIKey is HUDHVAKUTTWEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N6O3S/c35-23-6-1-2-7-25(23)40-33(44)34(11-12-34)32(43)39-22-8-9-28(24(36)18-22)45-29-10-13-37-26-19-30(46-31(26)29)27-20-42(21-38-27)17-5-16-41-14-3-4-15-41/h1-2,6-10,13,18-21H,3-5,11-12,14-17H2,(H,39,43)(H,40,44).

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

1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 642.73 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 58790304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).