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

C30H29F2N5O3S — CID 71097796

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

1-N'-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 71097796) has the molecular formula C30H29F2N5O3S and a molecular weight of 577.66 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 71097796
• Molecular Formula: C30H29F2N5O3S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.20
• IUPAC Name: 1-N'-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN1CCN(Cc2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)CC1
• InChI: InChI=1S/C30H29F2N5O3S/c1-36-12-14-37(15-13-36)18-22-17-24-27(41-22)26(8-11-33-24)40-25-7-6-21(16-23(25)32)35-29(39)30(9-10-30)28(38)34-20-4-2-19(31)3-5-20/h2-8,11,16-17H,9-10,12-15,18H2,1H3,(H,34,38)(H,35,39)
• InChIKey: MPYMCRMSXSZOSI-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.47
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'-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 71097796) is 1-N'-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN1CCN(Cc2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)CC1.

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

The InChIKey is MPYMCRMSXSZOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O3S/c1-36-12-14-37(15-13-36)18-22-17-24-27(41-22)26(8-11-33-24)40-25-7-6-21(16-23(25)32)35-29(39)30(9-10-30)28(38)34-20-4-2-19(31)3-5-20/h2-8,11,16-17H,9-10,12-15,18H2,1H3,(H,34,38)(H,35,39).

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

1-N'-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 577.66 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 71097796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).