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

C23H27F3N4O6S — CID 155115398

IUPACN-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCCOCCn1nc2c(c1NC(=O)CS(C)(=O)=O)C(=O)N[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)C2
InChIInChI=1S/C23H27F3N4O6S/c1-3-35-9-8-30-20(27-18(31)12-37(2,33)34)19-17(29-30)11-22(28-21(19)32)7-6-14-10-15(4-5-16(14)22)36-13-23(24,25)26/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,27,31)(H,28,32)/t22-/m0/s1
InChIKeyBTYNYJGMBNLNET-QFIPXVFZSA-N
MW544.55 g/mol
LogP1.97
Rot. Bonds9

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

N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 155115398) has the molecular formula C23H27F3N4O6S and a molecular weight of 544.55 g/mol. Its IUPAC name is N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID155115398
Molecular FormulaC23H27F3N4O6S
Molecular Weight544.55 g/mol
Exact Mass544.16
IUPAC NameN-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCCOCCn1nc2c(c1NC(=O)CS(C)(=O)=O)C(=O)N[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)C2
InChIInChI=1S/C23H27F3N4O6S/c1-3-35-9-8-30-20(27-18(31)12-37(2,33)34)19-17(29-30)11-22(28-21(19)32)7-6-14-10-15(4-5-16(14)22)36-13-23(24,25)26/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,27,31)(H,28,32)/t22-/m0/s1
InChIKeyBTYNYJGMBNLNET-QFIPXVFZSA-N
XLogP1.97
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 155115398) is N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is CCOCCn1nc2c(c1NC(=O)CS(C)(=O)=O)C(=O)N[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)C2.
What is the InChIKey of N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is BTYNYJGMBNLNET-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27F3N4O6S/c1-3-35-9-8-30-20(27-18(31)12-37(2,33)34)19-17(29-30)11-22(28-21(19)32)7-6-14-10-15(4-5-16(14)22)36-13-23(24,25)26/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,27,31)(H,28,32)/t22-/m0/s1.
What are the key properties of N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 544.55 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155115398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).