2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C24H30F2N4O5S — CID 163775797

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1cccc(OCCC(F)F)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C24H30F2N4O5S/c25-20(26)6-14-35-22-3-1-2-21(27-22)28-23(32)18-5-4-17(29-36(33,34)15-13-31)16-19(18)30-11-9-24(7-8-24)10-12-30/h1-5,16,20,29,31H,6-15H2,(H,27,28,32)
InChIKeyMKIJUSLONWOFHN-UHFFFAOYSA-N
MW524.59 g/mol
LogP3.48
Rot. Bonds11

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 163775797) has the molecular formula C24H30F2N4O5S and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID163775797
Molecular FormulaC24H30F2N4O5S
Molecular Weight524.59 g/mol
Exact Mass524.19
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1cccc(OCCC(F)F)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C24H30F2N4O5S/c25-20(26)6-14-35-22-3-1-2-21(27-22)28-23(32)18-5-4-17(29-36(33,34)15-13-31)16-19(18)30-11-9-24(7-8-24)10-12-30/h1-5,16,20,29,31H,6-15H2,(H,27,28,32)
InChIKeyMKIJUSLONWOFHN-UHFFFAOYSA-N
XLogP3.48
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 163775797) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1cccc(OCCC(F)F)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is MKIJUSLONWOFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O5S/c25-20(26)6-14-35-22-3-1-2-21(27-22)28-23(32)18-5-4-17(29-36(33,34)15-13-31)16-19(18)30-11-9-24(7-8-24)10-12-30/h1-5,16,20,29,31H,6-15H2,(H,27,28,32).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 524.59 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 163775797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).