2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide

C25H34F2N4O4S — CID 170791251

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NC2CCN(C3CCC(F)(F)CC3)C2=O)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C25H34F2N4O4S/c1-36(34,35)29-17-2-3-19(21(16-17)30-14-11-24(9-10-24)12-15-30)22(32)28-20-6-13-31(23(20)33)18-4-7-25(26,27)8-5-18/h2-3,16,18,20,29H,4-15H2,1H3,(H,28,32)
InChIKeyINHFBKDIVDCZGT-UHFFFAOYSA-N
MW524.63 g/mol
LogP3.35
Rot. Bonds6

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide (PubChem CID 170791251) has the molecular formula C25H34F2N4O4S and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide
PubChem CID170791251
Molecular FormulaC25H34F2N4O4S
Molecular Weight524.63 g/mol
Exact Mass524.23
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NC2CCN(C3CCC(F)(F)CC3)C2=O)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C25H34F2N4O4S/c1-36(34,35)29-17-2-3-19(21(16-17)30-14-11-24(9-10-24)12-15-30)22(32)28-20-6-13-31(23(20)33)18-4-7-25(26,27)8-5-18/h2-3,16,18,20,29H,4-15H2,1H3,(H,28,32)
InChIKeyINHFBKDIVDCZGT-UHFFFAOYSA-N
XLogP3.35
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)benzamide
CID 170791710
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791590
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791859
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide
CID 171512353
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide
CID 170179125
2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide
CID 171798133
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide
CID 170791186
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-6-yl)benzamide
CID 170791336
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide
CID 176805062
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 154957797
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791810
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170563413

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide (CID 170791251) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1ccc(C(=O)NC2CCN(C3CCC(F)(F)CC3)C2=O)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide?
The InChIKey is INHFBKDIVDCZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O4S/c1-36(34,35)29-17-2-3-19(21(16-17)30-14-11-24(9-10-24)12-15-30)22(32)28-20-6-13-31(23(20)33)18-4-7-25(26,27)8-5-18/h2-3,16,18,20,29H,4-15H2,1H3,(H,28,32).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide has a molecular weight of 524.63 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 170791251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).