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

C23H22F6N4O5S — CID 155115377

IUPAC(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESO=C1N[C@@]2(CCc3cc(OCC(F)(F)F)ccc32)Cc2nn(CCC3CC3)c(C(=O)NS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C23H22F6N4O5S/c24-22(25,26)11-38-14-3-4-15-13(9-14)5-7-21(15)10-16-17(19(34)30-21)18(33(31-16)8-6-12-1-2-12)20(35)32-39(36,37)23(27,28)29/h3-4,9,12H,1-2,5-8,10-11H2,(H,30,34)(H,32,35)/t21-/m0/s1
InChIKeyIRYKWYZWCZCASK-NRFANRHFSA-N
MW580.51 g/mol
LogP3.33
Rot. Bonds7

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

(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 155115377) has the molecular formula C23H22F6N4O5S and a molecular weight of 580.51 g/mol. Its IUPAC name is (3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID155115377
Molecular FormulaC23H22F6N4O5S
Molecular Weight580.51 g/mol
Exact Mass580.12
IUPAC Name(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESO=C1N[C@@]2(CCc3cc(OCC(F)(F)F)ccc32)Cc2nn(CCC3CC3)c(C(=O)NS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C23H22F6N4O5S/c24-22(25,26)11-38-14-3-4-15-13(9-14)5-7-21(15)10-16-17(19(34)30-21)18(33(31-16)8-6-12-1-2-12)20(35)32-39(36,37)23(27,28)29/h3-4,9,12H,1-2,5-8,10-11H2,(H,30,34)(H,32,35)/t21-/m0/s1
InChIKeyIRYKWYZWCZCASK-NRFANRHFSA-N
XLogP3.33
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The IUPAC name of (3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 155115377) is (3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.
What is the SMILES notation for (3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The canonical SMILES for (3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is O=C1N[C@@]2(CCc3cc(OCC(F)(F)F)ccc32)Cc2nn(CCC3CC3)c(C(=O)NS(=O)(=O)C(F)(F)F)c21.
What is the InChIKey of (3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The InChIKey is IRYKWYZWCZCASK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22F6N4O5S/c24-22(25,26)11-38-14-3-4-15-13(9-14)5-7-21(15)10-16-17(19(34)30-21)18(33(31-16)8-6-12-1-2-12)20(35)32-39(36,37)23(27,28)29/h3-4,9,12H,1-2,5-8,10-11H2,(H,30,34)(H,32,35)/t21-/m0/s1.
What are the key properties of (3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide has a molecular weight of 580.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(trifluoromethylsulfonyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is sourced from PubChem (CID 155115377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).