2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate

C34H43F2N7O5S — CID 176791898

IUPAC2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3cccnc3c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C34H43F2N7O5S/c1-22(2)28(37)32(45)48-18-19-49(46,47)41-24-5-6-25(26(21-24)42-14-9-33(7-8-33)10-15-42)31(44)40-27-20-23-4-3-13-38-29(23)30(39-27)43-16-11-34(35,36)12-17-43/h3-6,13,20-22,28,41H,7-12,14-19,37H2,1-2H3,(H,39,40,44)/t28-/m1/s1
InChIKeyQAKPOIHYZJMVBX-MUUNZHRXSA-N
MW699.83 g/mol
LogP4.77
Rot. Bonds11

About 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate (PubChem CID 176791898) has the molecular formula C34H43F2N7O5S and a molecular weight of 699.83 g/mol. Its IUPAC name is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
PubChem CID176791898
Molecular FormulaC34H43F2N7O5S
Molecular Weight699.83 g/mol
Exact Mass699.30
IUPAC Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3cccnc3c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C34H43F2N7O5S/c1-22(2)28(37)32(45)48-18-19-49(46,47)41-24-5-6-25(26(21-24)42-14-9-33(7-8-33)10-15-42)31(44)40-27-20-23-4-3-13-38-29(23)30(39-27)43-16-11-34(35,36)12-17-43/h3-6,13,20-22,28,41H,7-12,14-19,37H2,1-2H3,(H,39,40,44)/t28-/m1/s1
InChIKeyQAKPOIHYZJMVBX-MUUNZHRXSA-N
XLogP4.77
TPSA159.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.83
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
The IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate (CID 176791898) is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate is CC(C)[C@@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3cccnc3c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
The InChIKey is QAKPOIHYZJMVBX-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H43F2N7O5S/c1-22(2)28(37)32(45)48-18-19-49(46,47)41-24-5-6-25(26(21-24)42-14-9-33(7-8-33)10-15-42)31(44)40-27-20-23-4-3-13-38-29(23)30(39-27)43-16-11-34(35,36)12-17-43/h3-6,13,20-22,28,41H,7-12,14-19,37H2,1-2H3,(H,39,40,44)/t28-/m1/s1.
What are the key properties of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 699.83 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 176791898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).