[7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester

C25H37F2N5O5SSi — CID 90011814

IUPAC—
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1CC(C(C)(C)O[Si]C(C)(C)C)Cc2ncc(NC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C25H37F2N5O5SSi/c1-15-20(14-31(30-15)21(26)27)38(34,35)32-13-16(25(8,9)37-39-24(5,6)7)10-18-19(32)11-17(12-28-18)29-22(33)36-23(2,3)4/h11-12,14,16,21H,10,13H2,1-9H3,(H,29,33)
InChIKeyQWWXYQAWTCUDHQ-UHFFFAOYSA-N
MW585.75 g/mol
LogP5.33
Rot. Bonds7

About [7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester

[7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester (PubChem CID 90011814) has the molecular formula C25H37F2N5O5SSi and a molecular weight of 585.75 g/mol.

Molecular Properties

Compound Name[7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester
PubChem CID90011814
Molecular FormulaC25H37F2N5O5SSi
Molecular Weight585.75 g/mol
Exact Mass585.23
IUPAC Name—
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1CC(C(C)(C)O[Si]C(C)(C)C)Cc2ncc(NC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C25H37F2N5O5SSi/c1-15-20(14-31(30-15)21(26)27)38(34,35)32-13-16(25(8,9)37-39-24(5,6)7)10-18-19(32)11-17(12-28-18)29-22(33)36-23(2,3)4/h11-12,14,16,21H,10,13H2,1-9H3,(H,29,33)
InChIKeyQWWXYQAWTCUDHQ-UHFFFAOYSA-N
XLogP5.33
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 55.33
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 [7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester?
The IUPAC name of [7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester (CID 90011814) is not available.
What is the SMILES notation for [7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester?
The canonical SMILES for [7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester is Cc1nn(C(F)F)cc1S(=O)(=O)N1CC(C(C)(C)O[Si]C(C)(C)C)Cc2ncc(NC(=O)OC(C)(C)C)cc21.
What is the InChIKey of [7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester?
The InChIKey is QWWXYQAWTCUDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N5O5SSi/c1-15-20(14-31(30-15)21(26)27)38(34,35)32-13-16(25(8,9)37-39-24(5,6)7)10-18-19(32)11-17(12-28-18)29-22(33)36-23(2,3)4/h11-12,14,16,21H,10,13H2,1-9H3,(H,29,33).
What are the key properties of [7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester?
[7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester has a molecular weight of 585.75 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(tert-butyl-dimethyl-silanyloxymethyl)-5-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-5,6,7,8-tetrahydro-[1,5]naphthyridin-3-yl]-carbamic acid tert-butyl ester is sourced from PubChem (CID 90011814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).