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

C24H27F3N4O3S — CID 146606796

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

N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide (PubChem CID 146606796) has the molecular formula C24H27F3N4O3S and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide
• PubChem CID: 146606796
• Molecular Formula: C24H27F3N4O3S
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.18
• IUPAC Name: N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide
• SMILES: CSCC(=O)Nc1c2c(nn1CCC1CC1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
• InChI: InChI=1S/C24H27F3N4O3S/c1-35-12-19(32)28-21-20-18(30-31(21)9-7-14-2-3-14)11-23(29-22(20)33)8-6-15-10-16(4-5-17(15)23)34-13-24(25,26)27/h4-5,10,14H,2-3,6-9,11-13H2,1H3,(H,28,32)(H,29,33)/t23-/m0/s1
• InChIKey: BUWDXFWXFWPUCE-QHCPKHFHSA-N
• XLogP: 4.05
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide?

The IUPAC name of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide (CID 146606796) is N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide.

What is the SMILES notation for N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide?

The canonical SMILES for N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide is CSCC(=O)Nc1c2c(nn1CCC1CC1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O.

What is the InChIKey of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide?

The InChIKey is BUWDXFWXFWPUCE-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27F3N4O3S/c1-35-12-19(32)28-21-20-18(30-31(21)9-7-14-2-3-14)11-23(29-22(20)33)8-6-15-10-16(4-5-17(15)23)34-13-24(25,26)27/h4-5,10,14H,2-3,6-9,11-13H2,1H3,(H,28,32)(H,29,33)/t23-/m0/s1.

What are the key properties of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide?

N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide has a molecular weight of 508.57 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 146606796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).