2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide

C31H34FN5O4S — CID 58474576

About 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide

2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide (PubChem CID 58474576) has the molecular formula C31H34FN5O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide
• PubChem CID: 58474576
• Molecular Formula: C31H34FN5O4S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.23
• IUPAC Name: 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide
• SMILES: Cn1c(C(=O)NCCCN2CCOCC2)cnc1-c1cc2nccc(Oc3ccc(CC(=O)CC4CC4)cc3F)c2s1
• InChI: InChI=1S/C31H34FN5O4S/c1-36-25(31(39)34-8-2-10-37-11-13-40-14-12-37)19-35-30(36)28-18-24-29(42-28)27(7-9-33-24)41-26-6-5-21(17-23(26)32)16-22(38)15-20-3-4-20/h5-7,9,17-20H,2-4,8,10-16H2,1H3,(H,34,39)
• InChIKey: OLSCOEZABKOWSO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide?

The IUPAC name of 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide (CID 58474576) is 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide.

What is the SMILES notation for 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide?

The canonical SMILES for 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide is Cn1c(C(=O)NCCCN2CCOCC2)cnc1-c1cc2nccc(Oc3ccc(CC(=O)CC4CC4)cc3F)c2s1.

What is the InChIKey of 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide?

The InChIKey is OLSCOEZABKOWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4S/c1-36-25(31(39)34-8-2-10-37-11-13-40-14-12-37)19-35-30(36)28-18-24-29(42-28)27(7-9-33-24)41-26-6-5-21(17-23(26)32)16-22(38)15-20-3-4-20/h5-7,9,17-20H,2-4,8,10-16H2,1H3,(H,34,39).

What are the key properties of 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide?

2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide is sourced from PubChem (CID 58474576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).