2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide

C24H26F6N4O6S — CID 155115822

IUPAC2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)(F)F)C[C@@]1(CCOc3cc(CCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C24H26F6N4O6S/c1-41(37,38)13-18(35)31-20-19-16(33-34(20)8-2-9-40-24(28,29)30)12-22(32-21(19)36)7-10-39-17-11-14(3-4-15(17)22)5-6-23(25,26)27/h3-4,11H,2,5-10,12-13H2,1H3,(H,31,35)(H,32,36)/t22-/m1/s1
InChIKeyVYVVAJLDVXPMAF-JOCHJYFZSA-N
MW612.55 g/mol
LogP3.25
Rot. Bonds9

About 2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide

2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (PubChem CID 155115822) has the molecular formula C24H26F6N4O6S and a molecular weight of 612.55 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
PubChem CID155115822
Molecular FormulaC24H26F6N4O6S
Molecular Weight612.55 g/mol
Exact Mass612.15
IUPAC Name2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)(F)F)C[C@@]1(CCOc3cc(CCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C24H26F6N4O6S/c1-41(37,38)13-18(35)31-20-19-16(33-34(20)8-2-9-40-24(28,29)30)12-22(32-21(19)36)7-10-39-17-11-14(3-4-15(17)22)5-6-23(25,26)27/h3-4,11H,2,5-10,12-13H2,1H3,(H,31,35)(H,32,36)/t22-/m1/s1
InChIKeyVYVVAJLDVXPMAF-JOCHJYFZSA-N
XLogP3.25
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The IUPAC name of 2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide (CID 155115822) is 2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide.
What is the SMILES notation for 2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The canonical SMILES for 2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)(F)F)C[C@@]1(CCOc3cc(CCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of 2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
The InChIKey is VYVVAJLDVXPMAF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26F6N4O6S/c1-41(37,38)13-18(35)31-20-19-16(33-34(20)8-2-9-40-24(28,29)30)12-22(32-21(19)36)7-10-39-17-11-14(3-4-15(17)22)5-6-23(25,26)27/h3-4,11H,2,5-10,12-13H2,1H3,(H,31,35)(H,32,36)/t22-/m1/s1.
What are the key properties of 2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide?
2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide has a molecular weight of 612.55 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(4S)-4'-oxo-2'-[3-(trifluoromethoxy)propyl]-7-(3,3,3-trifluoropropyl)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide is sourced from PubChem (CID 155115822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).