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

C25H27F3N4O5S — CID 147853060

IUPAC(3S)-2'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)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)NC3CS(=O)(=O)C3)c21
InChIInChI=1S/C25H27F3N4O5S/c26-25(27,28)13-37-17-3-4-18-15(9-17)5-7-24(18)10-19-20(22(33)30-24)21(32(31-19)8-6-14-1-2-14)23(34)29-16-11-38(35,36)12-16/h3-4,9,14,16H,1-2,5-8,10-13H2,(H,29,34)(H,30,33)/t24-/m0/s1
InChIKeyHVEUAOZFJWHNIM-DEOSSOPVSA-N
MW552.58 g/mol
LogP2.28
Rot. Bonds7

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

(3S)-2'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 147853060) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is (3S)-2'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-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'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID147853060
Molecular FormulaC25H27F3N4O5S
Molecular Weight552.58 g/mol
Exact Mass552.17
IUPAC Name(3S)-2'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)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)NC3CS(=O)(=O)C3)c21
InChIInChI=1S/C25H27F3N4O5S/c26-25(27,28)13-37-17-3-4-18-15(9-17)5-7-24(18)10-19-20(22(33)30-24)21(32(31-19)8-6-14-1-2-14)23(34)29-16-11-38(35,36)12-16/h3-4,9,14,16H,1-2,5-8,10-13H2,(H,29,34)(H,30,33)/t24-/m0/s1
InChIKeyHVEUAOZFJWHNIM-DEOSSOPVSA-N
XLogP2.28
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-2'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-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'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-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'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 147853060) is (3S)-2'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-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'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-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'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)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)NC3CS(=O)(=O)C3)c21.
What is the InChIKey of (3S)-2'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-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 HVEUAOZFJWHNIM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c26-25(27,28)13-37-17-3-4-18-15(9-17)5-7-24(18)10-19-20(22(33)30-24)21(32(31-19)8-6-14-1-2-14)23(34)29-16-11-38(35,36)12-16/h3-4,9,14,16H,1-2,5-8,10-13H2,(H,29,34)(H,30,33)/t24-/m0/s1.
What are the key properties of (3S)-2'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(3S)-2'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-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 552.58 g/mol, XLogP of 2.28, 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)-N-(1,1-dioxothietan-3-yl)-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 147853060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).