(3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

C27H26F4N4O6S — CID 146608256

IUPAC(3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCOCCS(=O)(=O)NC(=O)c1c2c(nn1-c1ccc(C)c(F)c1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C27H26F4N4O6S/c1-15-3-4-17(12-20(15)28)35-23(25(37)34-42(38,39)10-9-40-2)22-21(33-35)13-26(32-24(22)36)8-7-16-11-18(5-6-19(16)26)41-14-27(29,30)31/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,32,36)(H,34,37)/t26-/m0/s1
InChIKeyAGSJADCCCHKNBU-SANMLTNESA-N
MW610.59 g/mol
LogP3.09
Rot. Bonds8

About (3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

(3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146608256) has the molecular formula C27H26F4N4O6S and a molecular weight of 610.59 g/mol. Its IUPAC name is (3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name(3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146608256
Molecular FormulaC27H26F4N4O6S
Molecular Weight610.59 g/mol
Exact Mass610.15
IUPAC Name(3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCOCCS(=O)(=O)NC(=O)c1c2c(nn1-c1ccc(C)c(F)c1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C27H26F4N4O6S/c1-15-3-4-17(12-20(15)28)35-23(25(37)34-42(38,39)10-9-40-2)22-21(33-35)13-26(32-24(22)36)8-7-16-11-18(5-6-19(16)26)41-14-27(29,30)31/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,32,36)(H,34,37)/t26-/m0/s1
InChIKeyAGSJADCCCHKNBU-SANMLTNESA-N
XLogP3.09
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The IUPAC name of (3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146608256) is (3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.
What is the SMILES notation for (3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The canonical SMILES for (3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is COCCS(=O)(=O)NC(=O)c1c2c(nn1-c1ccc(C)c(F)c1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of (3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The InChIKey is AGSJADCCCHKNBU-SANMLTNESA-N. The full InChI is InChI=1S/C27H26F4N4O6S/c1-15-3-4-17(12-20(15)28)35-23(25(37)34-42(38,39)10-9-40-2)22-21(33-35)13-26(32-24(22)36)8-7-16-11-18(5-6-19(16)26)41-14-27(29,30)31/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,32,36)(H,34,37)/t26-/m0/s1.
What are the key properties of (3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide has a molecular weight of 610.59 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(3-fluoro-4-methylphenyl)-N-(2-methoxyethylsulfonyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is sourced from PubChem (CID 146608256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).