2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide

C25H29F3N4O3S — CID 170791534

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide
SMILESO=C(Nc1cccn(C2CC(F)(F)C2)c1=O)c1c(F)cc(NSCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C25H29F3N4O3S/c26-18-12-16(30-36-11-10-33)13-20(31-8-5-24(3-4-24)6-9-31)21(18)22(34)29-19-2-1-7-32(23(19)35)17-14-25(27,28)15-17/h1-2,7,12-13,17,30,33H,3-6,8-11,14-15H2,(H,29,34)
InChIKeyZUWHMEUTAIZGRR-UHFFFAOYSA-N
MW522.59 g/mol
LogP4.64
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide (PubChem CID 170791534) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide
PubChem CID170791534
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide
SMILESO=C(Nc1cccn(C2CC(F)(F)C2)c1=O)c1c(F)cc(NSCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C25H29F3N4O3S/c26-18-12-16(30-36-11-10-33)13-20(31-8-5-24(3-4-24)6-9-31)21(18)22(34)29-19-2-1-7-32(23(19)35)17-14-25(27,28)15-17/h1-2,7,12-13,17,30,33H,3-6,8-11,14-15H2,(H,29,34)
InChIKeyZUWHMEUTAIZGRR-UHFFFAOYSA-N
XLogP4.64
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide (CID 170791534) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide is O=C(Nc1cccn(C2CC(F)(F)C2)c1=O)c1c(F)cc(NSCCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide?
The InChIKey is ZUWHMEUTAIZGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c26-18-12-16(30-36-11-10-33)13-20(31-8-5-24(3-4-24)6-9-31)21(18)22(34)29-19-2-1-7-32(23(19)35)17-14-25(27,28)15-17/h1-2,7,12-13,17,30,33H,3-6,8-11,14-15H2,(H,29,34).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide has a molecular weight of 522.59 g/mol, XLogP of 4.64, 8 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-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]-6-fluoro-4-(2-hydroxyethylsulfanylamino)benzamide is sourced from PubChem (CID 170791534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).