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

C28H29F3N4O7S2 — CID 155115834

IUPAC2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(S(C)(=O)=O)cc1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C28H29F3N4O7S2/c1-43(38,39)16-23(36)32-25-24-22(34-35(25)18-4-7-20(8-5-18)44(2,40)41)15-27(33-26(24)37)12-10-17-14-19(6-9-21(17)27)42-13-3-11-28(29,30)31/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,32,36)(H,33,37)/t27-/m0/s1
InChIKeyKUGUNPTVEXATPI-MHZLTWQESA-N
MW654.69 g/mol
LogP3.11
Rot. Bonds9

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

2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (PubChem CID 155115834) has the molecular formula C28H29F3N4O7S2 and a molecular weight of 654.69 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
PubChem CID155115834
Molecular FormulaC28H29F3N4O7S2
Molecular Weight654.69 g/mol
Exact Mass654.14
IUPAC Name2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(S(C)(=O)=O)cc1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C28H29F3N4O7S2/c1-43(38,39)16-23(36)32-25-24-22(34-35(25)18-4-7-20(8-5-18)44(2,40)41)15-27(33-26(24)37)12-10-17-14-19(6-9-21(17)27)42-13-3-11-28(29,30)31/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,32,36)(H,33,37)/t27-/m0/s1
InChIKeyKUGUNPTVEXATPI-MHZLTWQESA-N
XLogP3.11
TPSA153.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.69
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The IUPAC name of 2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (CID 155115834) is 2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)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-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The canonical SMILES for 2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(S(C)(=O)=O)cc1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of 2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The InChIKey is KUGUNPTVEXATPI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29F3N4O7S2/c1-43(38,39)16-23(36)32-25-24-22(34-35(25)18-4-7-20(8-5-18)44(2,40)41)15-27(33-26(24)37)12-10-17-14-19(6-9-21(17)27)42-13-3-11-28(29,30)31/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,32,36)(H,33,37)/t27-/m0/s1.
What are the key properties of 2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide has a molecular weight of 654.69 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is sourced from PubChem (CID 155115834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).