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

C24H26F6N4O5S — CID 146606771

IUPAC2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCCC(F)(F)F)C[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C24H26F6N4O5S/c1-40(37,38)12-18(35)31-20-19-17(33-34(20)9-3-2-7-23(25,26)27)11-22(32-21(19)36)8-6-14-10-15(4-5-16(14)22)39-13-24(28,29)30/h4-5,10H,2-3,6-9,11-13H2,1H3,(H,31,35)(H,32,36)/t22-/m1/s1
InChIKeyRJOPTEYZESFUIV-JOCHJYFZSA-N
MW596.55 g/mol
LogP3.67
Rot. Bonds9

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

2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (PubChem CID 146606771) has the molecular formula C24H26F6N4O5S and a molecular weight of 596.55 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)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-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
PubChem CID146606771
Molecular FormulaC24H26F6N4O5S
Molecular Weight596.55 g/mol
Exact Mass596.15
IUPAC Name2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCCC(F)(F)F)C[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C24H26F6N4O5S/c1-40(37,38)12-18(35)31-20-19-17(33-34(20)9-3-2-7-23(25,26)27)11-22(32-21(19)36)8-6-14-10-15(4-5-16(14)22)39-13-24(28,29)30/h4-5,10H,2-3,6-9,11-13H2,1H3,(H,31,35)(H,32,36)/t22-/m1/s1
InChIKeyRJOPTEYZESFUIV-JOCHJYFZSA-N
XLogP3.67
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide with MolForge

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Related Compounds

US11198695, Example II-202
CID 146607149
US11198695, Example II-297
CID 146608280
US11198695, Example I-77
CID 155115375
US11198695, Example II-143
CID 155115460
US11198695, Example II-261
CID 155115812
US11198695, Example II-280
CID 155115822
US11198695, Example II-291
CID 155115842
US11198695, Example II-277
CID 155115995
US11198695, Example II-281
CID 155116009
US11198695, Example II-290
CID 155116022
US11198695, Example II-258
CID 155116034
US11198695, Example II-259
CID 155613784

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)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-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (CID 146606771) is 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)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-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)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-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1CCCCC(F)(F)F)C[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The InChIKey is RJOPTEYZESFUIV-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26F6N4O5S/c1-40(37,38)12-18(35)31-20-19-17(33-34(20)9-3-2-7-23(25,26)27)11-22(32-21(19)36)8-6-14-10-15(4-5-16(14)22)39-13-24(28,29)30/h4-5,10H,2-3,6-9,11-13H2,1H3,(H,31,35)(H,32,36)/t22-/m1/s1.
What are the key properties of 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide has a molecular weight of 596.55 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(2,2,2-trifluoroethoxy)-2'-(5,5,5-trifluoropentyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is sourced from PubChem (CID 146606771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).