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

C30H34FN7O4S — CID 67441546

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

2-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-ethyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide (PubChem CID 67441546) has the molecular formula C30H34FN7O4S and a molecular weight of 607.71 g/mol. Its IUPAC name is 2-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-ethyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-ethyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide
• PubChem CID: 67441546
• Molecular Formula: C30H34FN7O4S
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.24
• IUPAC Name: 2-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-ethyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide
• SMILES: CCn1c(C(=O)NCCCN2CCOCC2)cnc1-c1cc2nccc(Oc3ccc(NC(=O)NC4CC4)cc3F)c2s1
• InChI: InChI=1S/C30H34FN7O4S/c1-2-38-23(29(39)33-9-3-11-37-12-14-41-15-13-37)18-34-28(38)26-17-22-27(43-26)25(8-10-32-22)42-24-7-6-20(16-21(24)31)36-30(40)35-19-4-5-19/h6-8,10,16-19H,2-5,9,11-15H2,1H3,(H,33,39)(H2,35,36,40)
• InChIKey: XPVFKVDDBGIAPY-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
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-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-ethyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide?

The IUPAC name of 2-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-ethyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide (CID 67441546) is 2-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-ethyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide.

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

The canonical SMILES for 2-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-ethyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide is CCn1c(C(=O)NCCCN2CCOCC2)cnc1-c1cc2nccc(Oc3ccc(NC(=O)NC4CC4)cc3F)c2s1.

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

The InChIKey is XPVFKVDDBGIAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O4S/c1-2-38-23(29(39)33-9-3-11-37-12-14-41-15-13-37)18-34-28(38)26-17-22-27(43-26)25(8-10-32-22)42-24-7-6-20(16-21(24)31)36-30(40)35-19-4-5-19/h6-8,10,16-19H,2-5,9,11-15H2,1H3,(H,33,39)(H2,35,36,40).

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

2-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-ethyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-ethyl-N-(3-morpholin-4-ylpropyl)imidazole-4-carboxamide is sourced from PubChem (CID 67441546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).