2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate

C35H32F2N6O6S — CID 167263557

About 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate

2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate (PubChem CID 167263557) has the molecular formula C35H32F2N6O6S and a molecular weight of 702.74 g/mol. Its IUPAC name is 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate.

Molecular Properties

• Compound Name: 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate
• PubChem CID: 167263557
• Molecular Formula: C35H32F2N6O6S
• Molecular Weight: 702.74 g/mol
• Exact Mass: 702.21
• IUPAC Name: 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate
• SMILES: O=C(CN1CCOCC1)OCCn1cc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)cn1
• InChI: InChI=1S/C35H32F2N6O6S/c36-23-1-3-24(4-2-23)40-33(45)35(8-9-35)34(46)41-25-5-6-28(26(37)17-25)49-29-7-10-38-27-18-30(50-32(27)29)22-19-39-43(20-22)13-16-48-31(44)21-42-11-14-47-15-12-42/h1-7,10,17-20H,8-9,11-16,21H2,(H,40,45)(H,41,46)
• InChIKey: WRUFUYFLTRNZOG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.74
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate?

The IUPAC name of 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate (CID 167263557) is 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate.

What is the SMILES notation for 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate?

The canonical SMILES for 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate is O=C(CN1CCOCC1)OCCn1cc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)cn1.

What is the InChIKey of 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate?

The InChIKey is WRUFUYFLTRNZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N6O6S/c36-23-1-3-24(4-2-23)40-33(45)35(8-9-35)34(46)41-25-5-6-28(26(37)17-25)49-29-7-10-38-27-18-30(50-32(27)29)22-19-39-43(20-22)13-16-48-31(44)21-42-11-14-47-15-12-42/h1-7,10,17-20H,8-9,11-16,21H2,(H,40,45)(H,41,46).

What are the key properties of 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate?

2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate has a molecular weight of 702.74 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate is sourced from PubChem (CID 167263557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).