tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate

C34H36F3N5O8 — CID 154940234

About tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate

tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate (PubChem CID 154940234) has the molecular formula C34H36F3N5O8 and a molecular weight of 699.68 g/mol. Its IUPAC name is tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate
• PubChem CID: 154940234
• Molecular Formula: C34H36F3N5O8
• Molecular Weight: 699.68 g/mol
• Exact Mass: 699.25
• IUPAC Name: tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate
• SMILES: COc1cc(OC)c(F)c(C(=O)c2oc3cnc(Nc4ccc(N5CCC(C)(F)CC5)cc4[N+](=O)[O-])cc3c2N(C)C(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C34H36F3N5O8/c1-33(2,3)50-32(44)40(5)29-19-15-25(39-20-9-8-18(14-21(20)42(45)46)41-12-10-34(4,37)11-13-41)38-17-24(19)49-31(29)30(43)26-27(35)22(47-6)16-23(48-7)28(26)36/h8-9,14-17H,10-13H2,1-7H3,(H,38,39)
• InChIKey: XVYKXNFOLZHFQI-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 149.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.68
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate (CID 154940234) is tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate is COc1cc(OC)c(F)c(C(=O)c2oc3cnc(Nc4ccc(N5CCC(C)(F)CC5)cc4[N+](=O)[O-])cc3c2N(C)C(=O)OC(C)(C)C)c1F.

What is the InChIKey of tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?

The InChIKey is XVYKXNFOLZHFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O8/c1-33(2,3)50-32(44)40(5)29-19-15-25(39-20-9-8-18(14-21(20)42(45)46)41-12-10-34(4,37)11-13-41)38-17-24(19)49-31(29)30(43)26-27(35)22(47-6)16-23(48-7)28(26)36/h8-9,14-17H,10-13H2,1-7H3,(H,38,39).

What are the key properties of tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate?

tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate has a molecular weight of 699.68 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-5-[4-(4-fluoro-4-methylpiperidin-1-yl)-2-nitroanilino]furo[2,3-c]pyridin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 154940234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).