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

C26H25F3N4O6S — CID 155115400

IUPACN-[(3R)-2'-(4-methoxyphenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)cc1
InChIInChI=1S/C26H25F3N4O6S/c1-38-17-5-3-16(4-6-17)33-23(30-21(34)13-40(2,36)37)22-20(32-33)12-25(31-24(22)35)10-9-15-11-18(7-8-19(15)25)39-14-26(27,28)29/h3-8,11H,9-10,12-14H2,1-2H3,(H,30,34)(H,31,35)/t25-/m1/s1
InChIKeyLKZZYECGMCKZKD-RUZDIDTESA-N
MW578.57 g/mol
LogP2.93
Rot. Bonds7

About N-[(3R)-2'-(4-methoxyphenyl)-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-[(3R)-2'-(4-methoxyphenyl)-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 155115400) has the molecular formula C26H25F3N4O6S and a molecular weight of 578.57 g/mol. Its IUPAC name is N-[(3R)-2'-(4-methoxyphenyl)-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-[(3R)-2'-(4-methoxyphenyl)-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 CID155115400
Molecular FormulaC26H25F3N4O6S
Molecular Weight578.57 g/mol
Exact Mass578.14
IUPAC NameN-[(3R)-2'-(4-methoxyphenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)cc1
InChIInChI=1S/C26H25F3N4O6S/c1-38-17-5-3-16(4-6-17)33-23(30-21(34)13-40(2,36)37)22-20(32-33)12-25(31-24(22)35)10-9-15-11-18(7-8-19(15)25)39-14-26(27,28)29/h3-8,11H,9-10,12-14H2,1-2H3,(H,30,34)(H,31,35)/t25-/m1/s1
InChIKeyLKZZYECGMCKZKD-RUZDIDTESA-N
XLogP2.93
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2'-(4-methoxyphenyl)-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-[(3R)-2'-(4-methoxyphenyl)-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 155115400) is N-[(3R)-2'-(4-methoxyphenyl)-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-[(3R)-2'-(4-methoxyphenyl)-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-[(3R)-2'-(4-methoxyphenyl)-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 COc1ccc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)cc1.
What is the InChIKey of N-[(3R)-2'-(4-methoxyphenyl)-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 LKZZYECGMCKZKD-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25F3N4O6S/c1-38-17-5-3-16(4-6-17)33-23(30-21(34)13-40(2,36)37)22-20(32-33)12-25(31-24(22)35)10-9-15-11-18(7-8-19(15)25)39-14-26(27,28)29/h3-8,11H,9-10,12-14H2,1-2H3,(H,30,34)(H,31,35)/t25-/m1/s1.
What are the key properties of N-[(3R)-2'-(4-methoxyphenyl)-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-[(3R)-2'-(4-methoxyphenyl)-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 578.57 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2'-(4-methoxyphenyl)-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 155115400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).