N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

C27H26F4N4O5S — CID 155115399

IUPACN-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCc1ccc(F)cc1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C27H26F4N4O5S/c1-41(38,39)14-22(36)32-24-23-21(34-35(24)11-9-16-2-4-18(28)5-3-16)13-26(33-25(23)37)10-8-17-12-19(6-7-20(17)26)40-15-27(29,30)31/h2-7,12H,8-11,13-15H2,1H3,(H,32,36)(H,33,37)/t26-/m0/s1
InChIKeyUTTCRZOJWVOUSN-SANMLTNESA-N
MW594.59 g/mol
LogP3.32
Rot. Bonds8

About N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 155115399) has the molecular formula C27H26F4N4O5S and a molecular weight of 594.59 g/mol. Its IUPAC name is N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID155115399
Molecular FormulaC27H26F4N4O5S
Molecular Weight594.59 g/mol
Exact Mass594.16
IUPAC NameN-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCc1ccc(F)cc1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C27H26F4N4O5S/c1-41(38,39)14-22(36)32-24-23-21(34-35(24)11-9-16-2-4-18(28)5-3-16)13-26(33-25(23)37)10-8-17-12-19(6-7-20(17)26)40-15-27(29,30)31/h2-7,12H,8-11,13-15H2,1H3,(H,32,36)(H,33,37)/t26-/m0/s1
InChIKeyUTTCRZOJWVOUSN-SANMLTNESA-N
XLogP3.32
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 155115399) is N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1CCc1ccc(F)cc1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is UTTCRZOJWVOUSN-SANMLTNESA-N. The full InChI is InChI=1S/C27H26F4N4O5S/c1-41(38,39)14-22(36)32-24-23-21(34-35(24)11-9-16-2-4-18(28)5-3-16)13-26(33-25(23)37)10-8-17-12-19(6-7-20(17)26)40-15-27(29,30)31/h2-7,12H,8-11,13-15H2,1H3,(H,32,36)(H,33,37)/t26-/m0/s1.
What are the key properties of N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 594.59 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2'-[2-(4-fluorophenyl)ethyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155115399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).