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

C29H31F3N4O5S — CID 155115372

IUPACN-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCc1ccccc1Cn1nc(NC(=O)CS(C)(=O)=O)c2c1C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C29H31F3N4O5S/c1-18-6-3-4-7-20(18)16-36-23-15-28(34-27(38)25(23)26(35-36)33-24(37)17-42(2,39)40)12-10-19-14-21(8-9-22(19)28)41-13-5-11-29(30,31)32/h3-4,6-9,14H,5,10-13,15-17H2,1-2H3,(H,34,38)(H,33,35,37)/t28-/m0/s1
InChIKeyPAQVKDMXGMPQBL-NDEPHWFRSA-N
MW604.65 g/mol
LogP4.07
Rot. Bonds9

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

N-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 155115372) has the molecular formula C29H31F3N4O5S and a molecular weight of 604.65 g/mol. Its IUPAC name is N-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID155115372
Molecular FormulaC29H31F3N4O5S
Molecular Weight604.65 g/mol
Exact Mass604.20
IUPAC NameN-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCc1ccccc1Cn1nc(NC(=O)CS(C)(=O)=O)c2c1C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C29H31F3N4O5S/c1-18-6-3-4-7-20(18)16-36-23-15-28(34-27(38)25(23)26(35-36)33-24(37)17-42(2,39)40)12-10-19-14-21(8-9-22(19)28)41-13-5-11-29(30,31)32/h3-4,6-9,14H,5,10-13,15-17H2,1-2H3,(H,34,38)(H,33,35,37)/t28-/m0/s1
InChIKeyPAQVKDMXGMPQBL-NDEPHWFRSA-N
XLogP4.07
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 155115372) is N-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)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)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is Cc1ccccc1Cn1nc(NC(=O)CS(C)(=O)=O)c2c1C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is PAQVKDMXGMPQBL-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31F3N4O5S/c1-18-6-3-4-7-20(18)16-36-23-15-28(34-27(38)25(23)26(35-36)33-24(37)17-42(2,39)40)12-10-19-14-21(8-9-22(19)28)41-13-5-11-29(30,31)32/h3-4,6-9,14H,5,10-13,15-17H2,1-2H3,(H,34,38)(H,33,35,37)/t28-/m0/s1.
What are the key properties of N-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 604.65 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1'-[(2-methylphenyl)methyl]-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155115372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).