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

C25H28F6N4O6S — CID 155115995

IUPAC2-methylsulfonyl-N-[(3R)-4'-oxo-6-(4,4,4-trifluorobutoxy)-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(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H28F6N4O6S/c1-42(38,39)14-19(36)32-21-20-18(34-35(21)9-3-11-41-25(29,30)31)13-23(33-22(20)37)8-6-15-12-16(4-5-17(15)23)40-10-2-7-24(26,27)28/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,32,36)(H,33,37)/t23-/m1/s1
InChIKeyCRUOARYDRDMDPM-HSZRJFAPSA-N
MW626.58 g/mol
LogP3.64
Rot. Bonds11

About 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(4,4,4-trifluorobutoxy)-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-(4,4,4-trifluorobutoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (PubChem CID 155115995) has the molecular formula C25H28F6N4O6S and a molecular weight of 626.58 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(4,4,4-trifluorobutoxy)-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-(4,4,4-trifluorobutoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
PubChem CID155115995
Molecular FormulaC25H28F6N4O6S
Molecular Weight626.58 g/mol
Exact Mass626.16
IUPAC Name2-methylsulfonyl-N-[(3R)-4'-oxo-6-(4,4,4-trifluorobutoxy)-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(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H28F6N4O6S/c1-42(38,39)14-19(36)32-21-20-18(34-35(21)9-3-11-41-25(29,30)31)13-23(33-22(20)37)8-6-15-12-16(4-5-17(15)23)40-10-2-7-24(26,27)28/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,32,36)(H,33,37)/t23-/m1/s1
InChIKeyCRUOARYDRDMDPM-HSZRJFAPSA-N
XLogP3.64
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3R)-4'-oxo-6-(4,4,4-trifluorobutoxy)-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-(4,4,4-trifluorobutoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (CID 155115995) is 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(4,4,4-trifluorobutoxy)-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-(4,4,4-trifluorobutoxy)-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-(4,4,4-trifluorobutoxy)-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(OCCCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(4,4,4-trifluorobutoxy)-2'-[3-(trifluoromethoxy)propyl]spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The InChIKey is CRUOARYDRDMDPM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28F6N4O6S/c1-42(38,39)14-19(36)32-21-20-18(34-35(21)9-3-11-41-25(29,30)31)13-23(33-22(20)37)8-6-15-12-16(4-5-17(15)23)40-10-2-7-24(26,27)28/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,32,36)(H,33,37)/t23-/m1/s1.
What are the key properties of 2-methylsulfonyl-N-[(3R)-4'-oxo-6-(4,4,4-trifluorobutoxy)-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-(4,4,4-trifluorobutoxy)-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 626.58 g/mol, XLogP of 3.64, 11 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-(4,4,4-trifluorobutoxy)-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 155115995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).