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

C25H22F4N4O5S — CID 146607154

IUPAC(3S)-2'-(3-fluoro-4-methylphenyl)-N-methylsulfonyl-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCc1ccc(-n2nc3c(c2C(=O)NS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)cc1F
InChIInChI=1S/C25H22F4N4O5S/c1-13-3-4-15(10-18(13)26)33-21(23(35)32-39(2,36)37)20-19(31-33)11-24(30-22(20)34)8-7-14-9-16(5-6-17(14)24)38-12-25(27,28)29/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,30,34)(H,32,35)/t24-/m0/s1
InChIKeyVSXCECHCTFSDEC-DEOSSOPVSA-N
MW566.53 g/mol
LogP3.08
Rot. Bonds5

About (3S)-2'-(3-fluoro-4-methylphenyl)-N-methylsulfonyl-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-methylsulfonyl-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146607154) has the molecular formula C25H22F4N4O5S and a molecular weight of 566.53 g/mol. Its IUPAC name is (3S)-2'-(3-fluoro-4-methylphenyl)-N-methylsulfonyl-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-methylsulfonyl-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146607154
Molecular FormulaC25H22F4N4O5S
Molecular Weight566.53 g/mol
Exact Mass566.12
IUPAC Name(3S)-2'-(3-fluoro-4-methylphenyl)-N-methylsulfonyl-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCc1ccc(-n2nc3c(c2C(=O)NS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)cc1F
InChIInChI=1S/C25H22F4N4O5S/c1-13-3-4-15(10-18(13)26)33-21(23(35)32-39(2,36)37)20-19(31-33)11-24(30-22(20)34)8-7-14-9-16(5-6-17(14)24)38-12-25(27,28)29/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,30,34)(H,32,35)/t24-/m0/s1
InChIKeyVSXCECHCTFSDEC-DEOSSOPVSA-N
XLogP3.08
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(3-fluoro-4-methylphenyl)-N-methylsulfonyl-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-methylsulfonyl-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146607154) is (3S)-2'-(3-fluoro-4-methylphenyl)-N-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is Cc1ccc(-n2nc3c(c2C(=O)NS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)cc1F.
What is the InChIKey of (3S)-2'-(3-fluoro-4-methylphenyl)-N-methylsulfonyl-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 VSXCECHCTFSDEC-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22F4N4O5S/c1-13-3-4-15(10-18(13)26)33-21(23(35)32-39(2,36)37)20-19(31-33)11-24(30-22(20)34)8-7-14-9-16(5-6-17(14)24)38-12-25(27,28)29/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,30,34)(H,32,35)/t24-/m0/s1.
What are the key properties of (3S)-2'-(3-fluoro-4-methylphenyl)-N-methylsulfonyl-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-methylsulfonyl-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 566.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(3-fluoro-4-methylphenyl)-N-methylsulfonyl-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 146607154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).