tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate

C42H49FN4O11 — CID 154940205

About tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate

tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate (PubChem CID 154940205) has the molecular formula C42H49FN4O11 and a molecular weight of 804.87 g/mol. Its IUPAC name is tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate
• PubChem CID: 154940205
• Molecular Formula: C42H49FN4O11
• Molecular Weight: 804.87 g/mol
• Exact Mass: 804.34
• IUPAC Name: tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate
• SMILES: C=CCc1c(OC)cc(OC)c(F)c1C(=O)c1oc2cnc(N(C(=O)OC(C)(C)C)c3ccc(OCCOC)cc3NC(=O)C=C)cc2c1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H49FN4O11/c1-13-15-25-29(53-11)22-30(54-12)35(43)34(25)37(49)38-36(46(9)39(50)57-41(3,4)5)26-21-32(44-23-31(26)56-38)47(40(51)58-42(6,7)8)28-17-16-24(55-19-18-52-10)20-27(28)45-33(48)14-2/h13-14,16-17,20-23H,1-2,15,18-19H2,3-12H3,(H,45,48)
• InChIKey: GKENESLIKWRREG-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 168.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.87
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate (CID 154940205) is tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate is C=CCc1c(OC)cc(OC)c(F)c1C(=O)c1oc2cnc(N(C(=O)OC(C)(C)C)c3ccc(OCCOC)cc3NC(=O)C=C)cc2c1N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?

The InChIKey is GKENESLIKWRREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49FN4O11/c1-13-15-25-29(53-11)22-30(54-12)35(43)34(25)37(49)38-36(46(9)39(50)57-41(3,4)5)26-21-32(44-23-31(26)56-38)47(40(51)58-42(6,7)8)28-17-16-24(55-19-18-52-10)20-27(28)45-33(48)14-2/h13-14,16-17,20-23H,1-2,15,18-19H2,3-12H3,(H,45,48).

What are the key properties of tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?

tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate has a molecular weight of 804.87 g/mol, XLogP of 8.54, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(2-fluoro-3,5-dimethoxy-6-prop-2-enylbenzoyl)-5-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 154940205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).