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

C25H26F3N5O6S — CID 155613792

IUPACN-[(3S)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCc1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCCCC(F)(F)F)ccc42)C3)no1
InChIInChI=1S/C25H26F3N5O6S/c1-14-10-19(32-39-14)33-22(29-20(34)13-40(2,36)37)21-18(31-33)12-24(30-23(21)35)8-6-15-11-16(4-5-17(15)24)38-9-3-7-25(26,27)28/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,29,34)(H,30,35)/t24-/m0/s1
InChIKeyZQRFLKAVGBJOOL-DEOSSOPVSA-N
MW581.57 g/mol
LogP3.00
Rot. Bonds8

About N-[(3S)-2'-(5-methyl-1,2-oxazol-3-yl)-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)-2'-(5-methyl-1,2-oxazol-3-yl)-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 155613792) has the molecular formula C25H26F3N5O6S and a molecular weight of 581.57 g/mol. Its IUPAC name is N-[(3S)-2'-(5-methyl-1,2-oxazol-3-yl)-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)-2'-(5-methyl-1,2-oxazol-3-yl)-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 CID155613792
Molecular FormulaC25H26F3N5O6S
Molecular Weight581.57 g/mol
Exact Mass581.16
IUPAC NameN-[(3S)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCc1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCCCC(F)(F)F)ccc42)C3)no1
InChIInChI=1S/C25H26F3N5O6S/c1-14-10-19(32-39-14)33-22(29-20(34)13-40(2,36)37)21-18(31-33)12-24(30-23(21)35)8-6-15-11-16(4-5-17(15)24)38-9-3-7-25(26,27)28/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,29,34)(H,30,35)/t24-/m0/s1
InChIKeyZQRFLKAVGBJOOL-DEOSSOPVSA-N
XLogP3.00
TPSA145.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'-(5-methyl-1,2-oxazol-3-yl)-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)-2'-(5-methyl-1,2-oxazol-3-yl)-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 155613792) is N-[(3S)-2'-(5-methyl-1,2-oxazol-3-yl)-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)-2'-(5-methyl-1,2-oxazol-3-yl)-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)-2'-(5-methyl-1,2-oxazol-3-yl)-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 Cc1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCCCC(F)(F)F)ccc42)C3)no1.
What is the InChIKey of N-[(3S)-2'-(5-methyl-1,2-oxazol-3-yl)-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 ZQRFLKAVGBJOOL-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26F3N5O6S/c1-14-10-19(32-39-14)33-22(29-20(34)13-40(2,36)37)21-18(31-33)12-24(30-23(21)35)8-6-15-11-16(4-5-17(15)24)38-9-3-7-25(26,27)28/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,29,34)(H,30,35)/t24-/m0/s1.
What are the key properties of N-[(3S)-2'-(5-methyl-1,2-oxazol-3-yl)-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)-2'-(5-methyl-1,2-oxazol-3-yl)-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 581.57 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2'-(5-methyl-1,2-oxazol-3-yl)-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 155613792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).