2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide

C30H34F2N4O3S — CID 176805062

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide
SMILESC#CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC(F)(F)CC4)c3)c(N3CCC4(CC3)CC4)c2)CC1
InChIInChI=1S/C30H34F2N4O3S/c1-2-29(10-11-29)40(38,39)34-23-6-7-25(26(21-23)36-16-12-28(8-9-28)13-17-36)27(37)33-22-4-3-5-24(20-22)35-18-14-30(31,32)15-19-35/h1,3-7,20-21,34H,8-19H2,(H,33,37)
InChIKeyWJLVRWHQPQFZGH-UHFFFAOYSA-N
MW568.69 g/mol
LogP5.46
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide (PubChem CID 176805062) has the molecular formula C30H34F2N4O3S and a molecular weight of 568.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide
PubChem CID176805062
Molecular FormulaC30H34F2N4O3S
Molecular Weight568.69 g/mol
Exact Mass568.23
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide
SMILESC#CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC(F)(F)CC4)c3)c(N3CCC4(CC3)CC4)c2)CC1
InChIInChI=1S/C30H34F2N4O3S/c1-2-29(10-11-29)40(38,39)34-23-6-7-25(26(21-23)36-16-12-28(8-9-28)13-17-36)27(37)33-22-4-3-5-24(20-22)35-18-14-30(31,32)15-19-35/h1,3-7,20-21,34H,8-19H2,(H,33,37)
InChIKeyWJLVRWHQPQFZGH-UHFFFAOYSA-N
XLogP5.46
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 155780872
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 155780813
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171835920
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide
CID 175946612
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-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170179150
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 154957820
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
2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 172609675
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 147370060
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-methylsulfonylphenyl)-4-sulfamoylbenzamide
CID 155780988
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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide (CID 176805062) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide is C#CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC(F)(F)CC4)c3)c(N3CCC4(CC3)CC4)c2)CC1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide?
The InChIKey is WJLVRWHQPQFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O3S/c1-2-29(10-11-29)40(38,39)34-23-6-7-25(26(21-23)36-16-12-28(8-9-28)13-17-36)27(37)33-22-4-3-5-24(20-22)35-18-14-30(31,32)15-19-35/h1,3-7,20-21,34H,8-19H2,(H,33,37).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide has a molecular weight of 568.69 g/mol, XLogP of 5.46, 7 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-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide is sourced from PubChem (CID 176805062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).