2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide

C25H31F2N5O2S — CID 170791186

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide
SMILESCNSNc1ccc(C(=O)Nc2cccn(C3CCC(F)(F)C3)c2=O)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C25H31F2N5O2S/c1-28-35-30-17-4-5-19(21(15-17)31-13-10-24(8-9-24)11-14-31)22(33)29-20-3-2-12-32(23(20)34)18-6-7-25(26,27)16-18/h2-5,12,15,18,28,30H,6-11,13-14,16H2,1H3,(H,29,33)
InChIKeyATPDRGIYVDSPCO-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.04
Rot. Bonds7

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide (PubChem CID 170791186) has the molecular formula C25H31F2N5O2S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide
PubChem CID170791186
Molecular FormulaC25H31F2N5O2S
Molecular Weight503.62 g/mol
Exact Mass503.22
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide
SMILESCNSNc1ccc(C(=O)Nc2cccn(C3CCC(F)(F)C3)c2=O)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C25H31F2N5O2S/c1-28-35-30-17-4-5-19(21(15-17)31-13-10-24(8-9-24)11-14-31)22(33)29-20-3-2-12-32(23(20)34)18-6-7-25(26,27)16-18/h2-5,12,15,18,28,30H,6-11,13-14,16H2,1H3,(H,29,33)
InChIKeyATPDRGIYVDSPCO-UHFFFAOYSA-N
XLogP5.04
TPSA78.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide
CID 170791648
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
2-(2-azabicyclo[3.2.0]heptan-2-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-iodobenzamide
CID 174308306
N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-2,6-difluoro-4-nitrobenzamide
CID 170791662
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-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791810
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-c]pyrimidin-3-yl]-4-(2-hydroxyethylsulfanylamino)benzamide;ethane
CID 170791759
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-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791568
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[1-(2-methylmorpholin-4-yl)-2-oxo-3-pyridinyl]benzamide
CID 170791208
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-[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]-4-(methanesulfonamido)benzamide
CID 170791251

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide (CID 170791186) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide is CNSNc1ccc(C(=O)Nc2cccn(C3CCC(F)(F)C3)c2=O)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide?
The InChIKey is ATPDRGIYVDSPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2S/c1-28-35-30-17-4-5-19(21(15-17)31-13-10-24(8-9-24)11-14-31)22(33)29-20-3-2-12-32(23(20)34)18-6-7-25(26,27)16-18/h2-5,12,15,18,28,30H,6-11,13-14,16H2,1H3,(H,29,33).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(3,3-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide has a molecular weight of 503.62 g/mol, XLogP of 5.04, 7 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-difluorocyclopentyl)-2-oxo-3-pyridinyl]-4-(methylaminosulfanylamino)benzamide is sourced from PubChem (CID 170791186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).