tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate

C26H31BrClN3O5S — CID 170335681

About tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate

tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate (PubChem CID 170335681) has the molecular formula C26H31BrClN3O5S and a molecular weight of 612.97 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
• PubChem CID: 170335681
• Molecular Formula: C26H31BrClN3O5S
• Molecular Weight: 612.97 g/mol
• Exact Mass: 611.09
• IUPAC Name: tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC1c1oc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Br
• InChI: InChI=1S/C26H31BrClN3O5S/c1-25(2,3)35-23(32)29-16-10-9-15(16)21-19(27)20-22(34-21)17(12-18(28)30-20)31(13-14-8-7-11-37-14)24(33)36-26(4,5)6/h7-8,11-12,15-16H,9-10,13H2,1-6H3,(H,29,32)
• InChIKey: AHYVPIWJBDNYOM-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.97
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?

The IUPAC name of tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate (CID 170335681) is tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?

The canonical SMILES for tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate is CC(C)(C)OC(=O)NC1CCC1c1oc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Br.

What is the InChIKey of tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?

The InChIKey is AHYVPIWJBDNYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrClN3O5S/c1-25(2,3)35-23(32)29-16-10-9-15(16)21-19(27)20-22(34-21)17(12-18(28)30-20)31(13-14-8-7-11-37-14)24(33)36-26(4,5)6/h7-8,11-12,15-16H,9-10,13H2,1-6H3,(H,29,32).

What are the key properties of tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate?

tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 612.97 g/mol, XLogP of 8.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 170335681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).