1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide

C32H31FN6O4S — CID 25267073

About 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 25267073) has the molecular formula C32H31FN6O4S and a molecular weight of 614.70 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
• PubChem CID: 25267073
• Molecular Formula: C32H31FN6O4S
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.21
• IUPAC Name: 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
• SMILES: COCCNCc1cnc(-c2cc3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccccc5)cc4F)c3s2)n1C
• InChI: InChI=1S/C32H31FN6O4S/c1-38-22(18-35-14-15-42-2)19-37-29(38)27-17-24-28(44-27)26(10-13-36-24)43-25-9-8-21(16-23(25)33)39(20-6-4-3-5-7-20)31(41)32(11-12-32)30(34)40/h3-10,13,16-17,19,35H,11-12,14-15,18H2,1-2H3,(H2,34,40)
• InChIKey: AMXWFNIHSRIHMI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide (CID 25267073) is 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide is COCCNCc1cnc(-c2cc3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccccc5)cc4F)c3s2)n1C.

What is the InChIKey of 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

The InChIKey is AMXWFNIHSRIHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4S/c1-38-22(18-35-14-15-42-2)19-37-29(38)27-17-24-28(44-27)26(10-13-36-24)43-25-9-8-21(16-23(25)33)39(20-6-4-3-5-7-20)31(41)32(11-12-32)30(34)40/h3-10,13,16-17,19,35H,11-12,14-15,18H2,1-2H3,(H2,34,40).

What are the key properties of 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 614.70 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 25267073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).