2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide

C25H30F3N5O3S — CID 170178617

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
SMILESO=C(Nc1ccc(OCF)c(N2CC(F)(F)C2)n1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C25H30F3N5O3S/c26-16-36-20-3-4-21(30-22(20)33-14-25(27,28)15-33)31-23(35)18-2-1-17(37-29-9-12-34)13-19(18)32-10-7-24(5-6-24)8-11-32/h1-4,13,29,34H,5-12,14-16H2,(H,30,31,35)
InChIKeyYGSAUDSBHKBWKL-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.06
Rot. Bonds10

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide (PubChem CID 170178617) has the molecular formula C25H30F3N5O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
PubChem CID170178617
Molecular FormulaC25H30F3N5O3S
Molecular Weight537.61 g/mol
Exact Mass537.20
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
SMILESO=C(Nc1ccc(OCF)c(N2CC(F)(F)C2)n1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C25H30F3N5O3S/c26-16-36-20-3-4-21(30-22(20)33-14-25(27,28)15-33)31-23(35)18-2-1-17(37-29-9-12-34)13-19(18)32-10-7-24(5-6-24)8-11-32/h1-4,13,29,34H,5-12,14-16H2,(H,30,31,35)
InChIKeyYGSAUDSBHKBWKL-UHFFFAOYSA-N
XLogP4.06
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.06
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-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide (CID 170178617) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide is O=C(Nc1ccc(OCF)c(N2CC(F)(F)C2)n1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?
The InChIKey is YGSAUDSBHKBWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3S/c26-16-36-20-3-4-21(30-22(20)33-14-25(27,28)15-33)31-23(35)18-2-1-17(37-29-9-12-34)13-19(18)32-10-7-24(5-6-24)8-11-32/h1-4,13,29,34H,5-12,14-16H2,(H,30,31,35).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide has a molecular weight of 537.61 g/mol, XLogP of 4.06, 10 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-[6-(3,3-difluoroazetidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide is sourced from PubChem (CID 170178617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).