tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate

C22H25BrClF2N3O4S — CID 170335754

About tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate (PubChem CID 170335754) has the molecular formula C22H25BrClF2N3O4S and a molecular weight of 580.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate
• PubChem CID: 170335754
• Molecular Formula: C22H25BrClF2N3O4S
• Molecular Weight: 580.88 g/mol
• Exact Mass: 579.04
• IUPAC Name: tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCOC(F)F)Cc1oc2c(NCc3cccs3)cc(Cl)nc2c1Br
• InChI: InChI=1S/C22H25BrClF2N3O4S/c1-22(2,3)33-21(30)28-12(6-7-31-20(25)26)9-15-17(23)18-19(32-15)14(10-16(24)29-18)27-11-13-5-4-8-34-13/h4-5,8,10,12,20H,6-7,9,11H2,1-3H3,(H,27,29)(H,28,30)/t12-/m0/s1
• InChIKey: ZSMXXTCZRMSVGN-LBPRGKRZSA-N
• XLogP: 6.98
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.88
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
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-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate (CID 170335754) is tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCOC(F)F)Cc1oc2c(NCc3cccs3)cc(Cl)nc2c1Br.

What is the InChIKey of tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate?

The InChIKey is ZSMXXTCZRMSVGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H25BrClF2N3O4S/c1-22(2,3)33-21(30)28-12(6-7-31-20(25)26)9-15-17(23)18-19(32-15)14(10-16(24)29-18)27-11-13-5-4-8-34-13/h4-5,8,10,12,20H,6-7,9,11H2,1-3H3,(H,27,29)(H,28,30)/t12-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate has a molecular weight of 580.88 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate is sourced from PubChem (CID 170335754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).