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

C28H29F3N4O5S — CID 155115909

IUPAC2-methylsulfonyl-N-[(3S)-4'-oxo-2'-(3-propylphenyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCCCc1cccc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)c1
InChIInChI=1S/C28H29F3N4O5S/c1-3-5-17-6-4-7-19(12-17)35-25(32-23(36)15-41(2,38)39)24-22(34-35)14-27(33-26(24)37)11-10-18-13-20(8-9-21(18)27)40-16-28(29,30)31/h4,6-9,12-13H,3,5,10-11,14-16H2,1-2H3,(H,32,36)(H,33,37)/t27-/m0/s1
InChIKeyCZUBJWIILPOLHH-MHZLTWQESA-N
MW590.62 g/mol
LogP3.88
Rot. Bonds8

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

2-methylsulfonyl-N-[(3S)-4'-oxo-2'-(3-propylphenyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (PubChem CID 155115909) has the molecular formula C28H29F3N4O5S and a molecular weight of 590.62 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(3S)-4'-oxo-2'-(3-propylphenyl)-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-[(3S)-4'-oxo-2'-(3-propylphenyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
PubChem CID155115909
Molecular FormulaC28H29F3N4O5S
Molecular Weight590.62 g/mol
Exact Mass590.18
IUPAC Name2-methylsulfonyl-N-[(3S)-4'-oxo-2'-(3-propylphenyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCCCc1cccc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)c1
InChIInChI=1S/C28H29F3N4O5S/c1-3-5-17-6-4-7-19(12-17)35-25(32-23(36)15-41(2,38)39)24-22(34-35)14-27(33-26(24)37)11-10-18-13-20(8-9-21(18)27)40-16-28(29,30)31/h4,6-9,12-13H,3,5,10-11,14-16H2,1-2H3,(H,32,36)(H,33,37)/t27-/m0/s1
InChIKeyCZUBJWIILPOLHH-MHZLTWQESA-N
XLogP3.88
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(3S)-4'-oxo-2'-(3-propylphenyl)-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-[(3S)-4'-oxo-2'-(3-propylphenyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (CID 155115909) is 2-methylsulfonyl-N-[(3S)-4'-oxo-2'-(3-propylphenyl)-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-[(3S)-4'-oxo-2'-(3-propylphenyl)-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-[(3S)-4'-oxo-2'-(3-propylphenyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is CCCc1cccc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)c1.
What is the InChIKey of 2-methylsulfonyl-N-[(3S)-4'-oxo-2'-(3-propylphenyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The InChIKey is CZUBJWIILPOLHH-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29F3N4O5S/c1-3-5-17-6-4-7-19(12-17)35-25(32-23(36)15-41(2,38)39)24-22(34-35)14-27(33-26(24)37)11-10-18-13-20(8-9-21(18)27)40-16-28(29,30)31/h4,6-9,12-13H,3,5,10-11,14-16H2,1-2H3,(H,32,36)(H,33,37)/t27-/m0/s1.
What are the key properties of 2-methylsulfonyl-N-[(3S)-4'-oxo-2'-(3-propylphenyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
2-methylsulfonyl-N-[(3S)-4'-oxo-2'-(3-propylphenyl)-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 590.62 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(3S)-4'-oxo-2'-(3-propylphenyl)-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 155115909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).