tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C27H31ClF2N4O5S — CID 142438638

About tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 142438638) has the molecular formula C27H31ClF2N4O5S and a molecular weight of 597.08 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 142438638
• Molecular Formula: C27H31ClF2N4O5S
• Molecular Weight: 597.08 g/mol
• Exact Mass: 596.17
• IUPAC Name: tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(Cl)nc(OCCCCOc2cc(-c3cc(N)ncc3F)ccc2F)c1
• InChI: InChI=1S/C27H31ClF2N4O5S/c1-27(2,3)39-26(35)34-40(4,36)16-17-11-23(28)33-25(12-17)38-10-6-5-9-37-22-13-18(7-8-20(22)29)19-14-24(31)32-15-21(19)30/h7-8,11-15H,5-6,9-10,16H2,1-4H3,(H2,31,32)
• InChIKey: MOHGUIYDWPTCSB-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 125.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.08
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 142438638) is tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(Cl)nc(OCCCCOc2cc(-c3cc(N)ncc3F)ccc2F)c1.

What is the InChIKey of tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is MOHGUIYDWPTCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N4O5S/c1-27(2,3)39-26(35)34-40(4,36)16-17-11-23(28)33-25(12-17)38-10-6-5-9-37-22-13-18(7-8-20(22)29)19-14-24(31)32-15-21(19)30/h7-8,11-15H,5-6,9-10,16H2,1-4H3,(H2,31,32).

What are the key properties of tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 597.08 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 142438638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).