1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C26H25FN6O3S — CID 67442530

About 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 67442530) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• PubChem CID: 67442530
• Molecular Formula: C26H25FN6O3S
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.17
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• SMILES: Cn1c(C(=O)N2CCCC2)cnc1-c1cc2nccc(Oc3ccc(NC(=O)NC4CC4)cc3F)c2s1
• InChI: InChI=1S/C26H25FN6O3S/c1-32-19(25(34)33-10-2-3-11-33)14-29-24(32)22-13-18-23(37-22)21(8-9-28-18)36-20-7-6-16(12-17(20)27)31-26(35)30-15-4-5-15/h6-9,12-15H,2-5,10-11H2,1H3,(H2,30,31,35)
• InChIKey: OAOPREKFHPZROI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 67442530) is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is Cn1c(C(=O)N2CCCC2)cnc1-c1cc2nccc(Oc3ccc(NC(=O)NC4CC4)cc3F)c2s1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The InChIKey is OAOPREKFHPZROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c1-32-19(25(34)33-10-2-3-11-33)14-29-24(32)22-13-18-23(37-22)21(8-9-28-18)36-20-7-6-16(12-17(20)27)31-26(35)30-15-4-5-15/h6-9,12-15H,2-5,10-11H2,1H3,(H2,30,31,35).

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 520.59 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 67442530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).