2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide

C24H24F8N4O6S — CID 155115812

IUPAC2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)(F)F)C[C@@]1(CCc3cc(OCC(F)(F)C(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C24H24F8N4O6S/c1-43(39,40)11-17(37)33-19-18-16(35-36(19)7-2-8-42-24(30,31)32)10-21(34-20(18)38)6-5-13-9-14(3-4-15(13)21)41-12-22(25,26)23(27,28)29/h3-4,9H,2,5-8,10-12H2,1H3,(H,33,37)(H,34,38)/t21-/m1/s1
InChIKeyYJOKKNIHMIAEPU-OAQYLSRUSA-N
MW648.53 g/mol
LogP3.50
Rot. Bonds10

About 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide

2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (PubChem CID 155115812) has the molecular formula C24H24F8N4O6S and a molecular weight of 648.53 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
PubChem CID155115812
Molecular FormulaC24H24F8N4O6S
Molecular Weight648.53 g/mol
Exact Mass648.13
IUPAC Name2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)(F)F)C[C@@]1(CCc3cc(OCC(F)(F)C(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C24H24F8N4O6S/c1-43(39,40)11-17(37)33-19-18-16(35-36(19)7-2-8-42-24(30,31)32)10-21(34-20(18)38)6-5-13-9-14(3-4-15(13)21)41-12-22(25,26)23(27,28)29/h3-4,9H,2,5-8,10-12H2,1H3,(H,33,37)(H,34,38)/t21-/m1/s1
InChIKeyYJOKKNIHMIAEPU-OAQYLSRUSA-N
XLogP3.50
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The IUPAC name of 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (CID 155115812) is 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide.
What is the SMILES notation for 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The canonical SMILES for 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)(F)F)C[C@@]1(CCc3cc(OCC(F)(F)C(F)(F)F)ccc31)NC2=O.
What is the InChIKey of 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The InChIKey is YJOKKNIHMIAEPU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24F8N4O6S/c1-43(39,40)11-17(37)33-19-18-16(35-36(19)7-2-8-42-24(30,31)32)10-21(34-20(18)38)6-5-13-9-14(3-4-15(13)21)41-12-22(25,26)23(27,28)29/h3-4,9H,2,5-8,10-12H2,1H3,(H,33,37)(H,34,38)/t21-/m1/s1.
What are the key properties of 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide has a molecular weight of 648.53 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,3,3,3-pentafluoropropoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is sourced from PubChem (CID 155115812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).