1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C27H29FN4O5S — CID 67449770

About 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 67449770) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• PubChem CID: 67449770
• Molecular Formula: C27H29FN4O5S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.18
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• SMILES: COCCOCC(=O)N1CC=C(c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)CC1
• InChI: InChI=1S/C27H29FN4O5S/c1-35-12-13-36-16-25(33)32-10-7-17(8-11-32)24-15-21-26(38-24)23(6-9-29-21)37-22-5-4-19(14-20(22)28)31-27(34)30-18-2-3-18/h4-7,9,14-15,18H,2-3,8,10-13,16H2,1H3,(H2,30,31,34)
• InChIKey: JODATRYPXDIBEA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 67449770) is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is COCCOCC(=O)N1CC=C(c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The InChIKey is JODATRYPXDIBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c1-35-12-13-36-16-25(33)32-10-7-17(8-11-32)24-15-21-26(38-24)23(6-9-29-21)37-22-5-4-19(14-20(22)28)31-27(34)30-18-2-3-18/h4-7,9,14-15,18H,2-3,8,10-13,16H2,1H3,(H2,30,31,34).

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 540.62 g/mol, XLogP of 4.79, 10 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-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 67449770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).