2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C27H34F3N5O5S — CID 170178602

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1ccc(OCF)c(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C27H34F3N5O5S/c28-18-40-22-3-4-23(31-24(22)35-13-9-27(29,30)10-14-35)32-25(37)20-2-1-19(33-41(38,39)16-15-36)17-21(20)34-11-7-26(5-6-26)8-12-34/h1-4,17,33,36H,5-16,18H2,(H,31,32,37)
InChIKeyAJZYZYFXDPBYAD-UHFFFAOYSA-N
MW597.66 g/mol
LogP3.99
Rot. Bonds10

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170178602) has the molecular formula C27H34F3N5O5S and a molecular weight of 597.66 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID170178602
Molecular FormulaC27H34F3N5O5S
Molecular Weight597.66 g/mol
Exact Mass597.22
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1ccc(OCF)c(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C27H34F3N5O5S/c28-18-40-22-3-4-23(31-24(22)35-13-9-27(29,30)10-14-35)32-25(37)20-2-1-19(33-41(38,39)16-15-36)17-21(20)34-11-7-26(5-6-26)8-12-34/h1-4,17,33,36H,5-16,18H2,(H,31,32,37)
InChIKeyAJZYZYFXDPBYAD-UHFFFAOYSA-N
XLogP3.99
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide with MolForge

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]-N-[6-(3,3,3-trifluoropropoxy)pyridin-2-yl]benzamide
CID 151837327
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(5-methyl-6-morpholin-4-yl-2-pyridinyl)benzamide
CID 153624966
2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[6-(3,3,3-trifluoropropoxy)pyridin-2-yl]benzamide
CID 153625058
US11236069, Example 6-40
CID 148352979
US11236069, Example 6-37
CID 148544837
US11236069, Example 6-36
CID 148886282
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(difluoromethoxy)pyridin-2-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 151821729
2-(6-azaspiro[2.5]octan-6-yl)-N-[5-fluoro-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 153624962
2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]-N-[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide
CID 153624975
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide
CID 153624982
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(cyclopropylmethoxy)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 153624990
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-(3,3,3-trifluoropropoxy)pyridin-2-yl]benzamide
CID 153625019

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170178602) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1ccc(OCF)c(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is AJZYZYFXDPBYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O5S/c28-18-40-22-3-4-23(31-24(22)35-13-9-27(29,30)10-14-35)32-25(37)20-2-1-19(33-41(38,39)16-15-36)17-21(20)34-11-7-26(5-6-26)8-12-34/h1-4,17,33,36H,5-16,18H2,(H,31,32,37).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 597.66 g/mol, XLogP of 3.99, 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-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170178602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).