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

C24H29F3N4O5S — CID 147717986

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide
SMILESO=C(Nc1ccnc(OCCC(F)(F)F)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C24H29F3N4O5S/c25-24(26,27)8-13-36-21-16-17(3-9-28-21)29-22(33)19-2-1-18(30-37(34,35)14-12-32)15-20(19)31-10-6-23(4-5-23)7-11-31/h1-3,9,15-16,30,32H,4-8,10-14H2,(H,28,29,33)
InChIKeyGVZXBXFDLHSJGU-UHFFFAOYSA-N
MW542.58 g/mol
LogP3.78
Rot. Bonds10

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

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide (PubChem CID 147717986) has the molecular formula C24H29F3N4O5S and a molecular weight of 542.58 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide
PubChem CID147717986
Molecular FormulaC24H29F3N4O5S
Molecular Weight542.58 g/mol
Exact Mass542.18
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide
SMILESO=C(Nc1ccnc(OCCC(F)(F)F)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C24H29F3N4O5S/c25-24(26,27)8-13-36-21-16-17(3-9-28-21)29-22(33)19-2-1-18(30-37(34,35)14-12-32)15-20(19)31-10-6-23(4-5-23)7-11-31/h1-3,9,15-16,30,32H,4-8,10-14H2,(H,28,29,33)
InChIKeyGVZXBXFDLHSJGU-UHFFFAOYSA-N
XLogP3.78
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 53.78
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)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide (CID 147717986) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide is O=C(Nc1ccnc(OCCC(F)(F)F)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide?
The InChIKey is GVZXBXFDLHSJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O5S/c25-24(26,27)8-13-36-21-16-17(3-9-28-21)29-22(33)19-2-1-18(30-37(34,35)14-12-32)15-20(19)31-10-6-23(4-5-23)7-11-31/h1-3,9,15-16,30,32H,4-8,10-14H2,(H,28,29,33).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide has a molecular weight of 542.58 g/mol, XLogP of 3.78, 10 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)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide is sourced from PubChem (CID 147717986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).