tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

C25H39F2N5O5SSi — CID 90011813

IUPACtert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1CC(CO[Si](C)(C)C(C)(C)C)Cc2ncc(NC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C25H39F2N5O5SSi/c1-16-21(14-31(30-16)22(26)27)38(34,35)32-13-17(15-36-39(8,9)25(5,6)7)10-19-20(32)11-18(12-28-19)29-23(33)37-24(2,3)4/h11-12,14,17,22H,10,13,15H2,1-9H3,(H,29,33)
InChIKeyQQHORRBKGMJJKN-UHFFFAOYSA-N
MW587.77 g/mol
LogP5.72
Rot. Bonds7

About tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 90011813) has the molecular formula C25H39F2N5O5SSi and a molecular weight of 587.77 g/mol. Its IUPAC name is tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
PubChem CID90011813
Molecular FormulaC25H39F2N5O5SSi
Molecular Weight587.77 g/mol
Exact Mass587.24
IUPAC Nametert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1CC(CO[Si](C)(C)C(C)(C)C)Cc2ncc(NC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C25H39F2N5O5SSi/c1-16-21(14-31(30-16)22(26)27)38(34,35)32-13-17(15-36-39(8,9)25(5,6)7)10-19-20(32)11-18(12-28-19)29-23(33)37-24(2,3)4/h11-12,14,17,22H,10,13,15H2,1-9H3,(H,29,33)
InChIKeyQQHORRBKGMJJKN-UHFFFAOYSA-N
XLogP5.72
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 90011813) is tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is Cc1nn(C(F)F)cc1S(=O)(=O)N1CC(CO[Si](C)(C)C(C)(C)C)Cc2ncc(NC(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is QQHORRBKGMJJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F2N5O5SSi/c1-16-21(14-31(30-16)22(26)27)38(34,35)32-13-17(15-36-39(8,9)25(5,6)7)10-19-20(32)11-18(12-28-19)29-23(33)37-24(2,3)4/h11-12,14,17,22H,10,13,15H2,1-9H3,(H,29,33).
What are the key properties of tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 587.77 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 90011813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).