2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide

C25H30F4N4O4S — CID 170178618

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
SMILESO=C(Nc1ccc(OCF)c(OCCC(F)(F)F)n1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C25H30F4N4O4S/c26-16-37-20-3-4-21(32-23(20)36-14-9-25(27,28)29)31-22(35)18-2-1-17(38-30-10-13-34)15-19(18)33-11-7-24(5-6-24)8-12-33/h1-4,15,30,34H,5-14,16H2,(H,31,32,35)
InChIKeyVITUUNIQRLIWOG-UHFFFAOYSA-N
MW558.60 g/mol
LogP4.94
Rot. Bonds12

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide (PubChem CID 170178618) has the molecular formula C25H30F4N4O4S and a molecular weight of 558.60 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
PubChem CID170178618
Molecular FormulaC25H30F4N4O4S
Molecular Weight558.60 g/mol
Exact Mass558.19
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
SMILESO=C(Nc1ccc(OCF)c(OCCC(F)(F)F)n1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C25H30F4N4O4S/c26-16-37-20-3-4-21(32-23(20)36-14-9-25(27,28)29)31-22(35)18-2-1-17(38-30-10-13-34)15-19(18)33-11-7-24(5-6-24)8-12-33/h1-4,15,30,34H,5-14,16H2,(H,31,32,35)
InChIKeyVITUUNIQRLIWOG-UHFFFAOYSA-N
XLogP4.94
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.60
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide (CID 170178618) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide is O=C(Nc1ccc(OCF)c(OCCC(F)(F)F)n1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?
The InChIKey is VITUUNIQRLIWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N4O4S/c26-16-37-20-3-4-21(32-23(20)36-14-9-25(27,28)29)31-22(35)18-2-1-17(38-30-10-13-34)15-19(18)33-11-7-24(5-6-24)8-12-33/h1-4,15,30,34H,5-14,16H2,(H,31,32,35).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide has a molecular weight of 558.60 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide is sourced from PubChem (CID 170178618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).