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]methyl]-2-hydroxyethanesulfonamide

C24H29F3N4O5S — CID 147412460

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]methyl]-2-hydroxyethanesulfonamide

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]methyl]-2-hydroxyethanesulfonamide (PubChem CID 147412460) has the molecular formula C24H29F3N4O5S and a molecular weight of 542.58 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]methyl]-2-hydroxyethanesulfonamide.

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]methyl]-2-hydroxyethanesulfonamide
• PubChem CID: 147412460
• Molecular Formula: C24H29F3N4O5S
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.18
• 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]methyl]-2-hydroxyethanesulfonamide
• SMILES: O=C1N[C@@]2(CCc3cc(OCC(F)(F)F)ccc32)Cc2nn(CCC3CC3)c(CNS(=O)(=O)CCO)c21
• InChI: InChI=1S/C24H29F3N4O5S/c25-24(26,27)14-36-17-3-4-18-16(11-17)5-7-23(18)12-19-21(22(33)29-23)20(13-28-37(34,35)10-9-32)31(30-19)8-6-15-1-2-15/h3-4,11,15,28,32H,1-2,5-10,12-14H2,(H,29,33)/t23-/m0/s1
• InChIKey: DQWHKMLFUPYQLM-QHCPKHFHSA-N
• XLogP: 2.16
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]methyl]-2-hydroxyethanesulfonamide?

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]methyl]-2-hydroxyethanesulfonamide (CID 147412460) 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]methyl]-2-hydroxyethanesulfonamide.

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]methyl]-2-hydroxyethanesulfonamide?

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]methyl]-2-hydroxyethanesulfonamide is O=C1N[C@@]2(CCc3cc(OCC(F)(F)F)ccc32)Cc2nn(CCC3CC3)c(CNS(=O)(=O)CCO)c21.

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]methyl]-2-hydroxyethanesulfonamide?

The InChIKey is DQWHKMLFUPYQLM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29F3N4O5S/c25-24(26,27)14-36-17-3-4-18-16(11-17)5-7-23(18)12-19-21(22(33)29-23)20(13-28-37(34,35)10-9-32)31(30-19)8-6-15-1-2-15/h3-4,11,15,28,32H,1-2,5-10,12-14H2,(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]methyl]-2-hydroxyethanesulfonamide?

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]methyl]-2-hydroxyethanesulfonamide has a molecular weight of 542.58 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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]methyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 147412460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).