2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide

C27H35F2N5O3S — CID 170178608

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide
SMILESO=C(Nc1ccc(OCF)c(N2CCC(F)CC2)n1)c1ccc(NSCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C27H35F2N5O3S/c28-18-37-23-3-4-24(30-25(23)34-11-5-19(29)6-12-34)31-26(36)21-2-1-20(32-38-16-15-35)17-22(21)33-13-9-27(7-8-27)10-14-33/h1-4,17,19,32,35H,5-16,18H2,(H,30,31,36)
InChIKeyMEUSNZRMWXKRIO-UHFFFAOYSA-N
MW547.67 g/mol
LogP5.01
Rot. Bonds10

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide (PubChem CID 170178608) has the molecular formula C27H35F2N5O3S and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide
PubChem CID170178608
Molecular FormulaC27H35F2N5O3S
Molecular Weight547.67 g/mol
Exact Mass547.24
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide
SMILESO=C(Nc1ccc(OCF)c(N2CCC(F)CC2)n1)c1ccc(NSCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C27H35F2N5O3S/c28-18-37-23-3-4-24(30-25(23)34-11-5-19(29)6-12-34)31-26(36)21-2-1-20(32-38-16-15-35)17-22(21)33-13-9-27(7-8-27)10-14-33/h1-4,17,19,32,35H,5-16,18H2,(H,30,31,36)
InChIKeyMEUSNZRMWXKRIO-UHFFFAOYSA-N
XLogP5.01
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 55.01
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-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide (CID 170178608) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide is O=C(Nc1ccc(OCF)c(N2CCC(F)CC2)n1)c1ccc(NSCCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
The InChIKey is MEUSNZRMWXKRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O3S/c28-18-37-23-3-4-24(30-25(23)34-11-5-19(29)6-12-34)31-26(36)21-2-1-20(32-38-16-15-35)17-22(21)33-13-9-27(7-8-27)10-14-33/h1-4,17,19,32,35H,5-16,18H2,(H,30,31,36).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide has a molecular weight of 547.67 g/mol, XLogP of 5.01, 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-[5-(fluoromethoxy)-6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide is sourced from PubChem (CID 170178608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).