2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide

C25H29F3N4O4S — CID 155781143

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide
SMILESCC(O)(c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)c(N2CCC3(CC2)CC3)n1)C(F)(F)F
InChIInChI=1S/C25H29F3N4O4S/c1-23(34,25(26,27)28)20-8-7-19(21(30-20)32-13-11-24(9-10-24)12-14-32)22(33)29-17-3-2-4-18(15-17)37(35,36)31-16-5-6-16/h2-4,7-8,15-16,31,34H,5-6,9-14H2,1H3,(H,29,33)
InChIKeyDBWLLOYZLVINCB-UHFFFAOYSA-N
MW538.59 g/mol
LogP3.92
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide (PubChem CID 155781143) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide
PubChem CID155781143
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide
SMILESCC(O)(c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)c(N2CCC3(CC2)CC3)n1)C(F)(F)F
InChIInChI=1S/C25H29F3N4O4S/c1-23(34,25(26,27)28)20-8-7-19(21(30-20)32-13-11-24(9-10-24)12-14-32)22(33)29-17-3-2-4-18(15-17)37(35,36)31-16-5-6-16/h2-4,7-8,15-16,31,34H,5-6,9-14H2,1H3,(H,29,33)
InChIKeyDBWLLOYZLVINCB-UHFFFAOYSA-N
XLogP3.92
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide (CID 155781143) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide is CC(O)(c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)c(N2CCC3(CC2)CC3)n1)C(F)(F)F.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide?
The InChIKey is DBWLLOYZLVINCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-23(34,25(26,27)28)20-8-7-19(21(30-20)32-13-11-24(9-10-24)12-14-32)22(33)29-17-3-2-4-18(15-17)37(35,36)31-16-5-6-16/h2-4,7-8,15-16,31,34H,5-6,9-14H2,1H3,(H,29,33).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(cyclopropylsulfamoyl)phenyl]-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155781143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).