2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide

C23H24F6N4O5S — CID 155115643

IUPAC2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCC(F)(F)F)C[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C23H24F6N4O5S/c1-39(36,37)11-17(34)30-19-18-16(32-33(19)8-2-6-22(24,25)26)10-21(31-20(18)35)7-5-13-9-14(3-4-15(13)21)38-12-23(27,28)29/h3-4,9H,2,5-8,10-12H2,1H3,(H,30,34)(H,31,35)/t21-/m1/s1
InChIKeyHXVOVELZDPNERS-OAQYLSRUSA-N
MW582.52 g/mol
LogP3.28
Rot. Bonds8

About 2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide

2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (PubChem CID 155115643) has the molecular formula C23H24F6N4O5S and a molecular weight of 582.52 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
PubChem CID155115643
Molecular FormulaC23H24F6N4O5S
Molecular Weight582.52 g/mol
Exact Mass582.14
IUPAC Name2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCC(F)(F)F)C[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C23H24F6N4O5S/c1-39(36,37)11-17(34)30-19-18-16(32-33(19)8-2-6-22(24,25)26)10-21(31-20(18)35)7-5-13-9-14(3-4-15(13)21)38-12-23(27,28)29/h3-4,9H,2,5-8,10-12H2,1H3,(H,30,34)(H,31,35)/t21-/m1/s1
InChIKeyHXVOVELZDPNERS-OAQYLSRUSA-N
XLogP3.28
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The IUPAC name of 2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (CID 155115643) is 2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide.
What is the SMILES notation for 2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The canonical SMILES for 2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1CCCC(F)(F)F)C[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of 2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The InChIKey is HXVOVELZDPNERS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24F6N4O5S/c1-39(36,37)11-17(34)30-19-18-16(32-33(19)8-2-6-22(24,25)26)10-21(31-20(18)35)7-5-13-9-14(3-4-15(13)21)38-12-23(27,28)29/h3-4,9H,2,5-8,10-12H2,1H3,(H,30,34)(H,31,35)/t21-/m1/s1.
What are the key properties of 2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide has a molecular weight of 582.52 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is sourced from PubChem (CID 155115643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).