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

C27H26F3N3O5S — CID 146606919

IUPACN-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCn1c2c(c(NC(=O)CS(C)(=O)=O)c1-c1ccccc1)C(=O)N[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)C2
InChIInChI=1S/C27H26F3N3O5S/c1-33-20-13-26(11-10-17-12-18(8-9-19(17)26)38-15-27(28,29)30)32-25(35)22(20)23(31-21(34)14-39(2,36)37)24(33)16-6-4-3-5-7-16/h3-9,12H,10-11,13-15H2,1-2H3,(H,31,34)(H,32,35)/t26-/m0/s1
InChIKeyAJHFLMZQGJERAJ-SANMLTNESA-N
MW561.58 g/mol
LogP3.74
Rot. Bonds6

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

N-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 146606919) has the molecular formula C27H26F3N3O5S and a molecular weight of 561.58 g/mol. Its IUPAC name is N-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID146606919
Molecular FormulaC27H26F3N3O5S
Molecular Weight561.58 g/mol
Exact Mass561.15
IUPAC NameN-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCn1c2c(c(NC(=O)CS(C)(=O)=O)c1-c1ccccc1)C(=O)N[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)C2
InChIInChI=1S/C27H26F3N3O5S/c1-33-20-13-26(11-10-17-12-18(8-9-19(17)26)38-15-27(28,29)30)32-25(35)22(20)23(31-21(34)14-39(2,36)37)24(33)16-6-4-3-5-7-16/h3-9,12H,10-11,13-15H2,1-2H3,(H,31,34)(H,32,35)/t26-/m0/s1
InChIKeyAJHFLMZQGJERAJ-SANMLTNESA-N
XLogP3.74
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 146606919) is N-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is Cn1c2c(c(NC(=O)CS(C)(=O)=O)c1-c1ccccc1)C(=O)N[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)C2.
What is the InChIKey of N-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is AJHFLMZQGJERAJ-SANMLTNESA-N. The full InChI is InChI=1S/C27H26F3N3O5S/c1-33-20-13-26(11-10-17-12-18(8-9-19(17)26)38-15-27(28,29)30)32-25(35)22(20)23(31-21(34)14-39(2,36)37)24(33)16-6-4-3-5-7-16/h3-9,12H,10-11,13-15H2,1-2H3,(H,31,34)(H,32,35)/t26-/m0/s1.
What are the key properties of N-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 561.58 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1'-methyl-4'-oxo-2'-phenyl-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrrolo[3,2-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 146606919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).