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

C25H26F3N5O7S — CID 155115798

IUPACN-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCc1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCOc4cc(OCCCC(F)(F)F)ccc42)C3)no1
InChIInChI=1S/C25H26F3N5O7S/c1-14-10-19(32-40-14)33-22(29-20(34)13-41(2,36)37)21-17(31-33)12-24(30-23(21)35)7-9-39-18-11-15(4-5-16(18)24)38-8-3-6-25(26,27)28/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,29,34)(H,30,35)/t24-/m0/s1
InChIKeyXOURZOATMNINGU-DEOSSOPVSA-N
MW597.57 g/mol
LogP2.84
Rot. Bonds8

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

N-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 155115798) has the molecular formula C25H26F3N5O7S and a molecular weight of 597.57 g/mol. Its IUPAC name is N-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID155115798
Molecular FormulaC25H26F3N5O7S
Molecular Weight597.57 g/mol
Exact Mass597.15
IUPAC NameN-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCc1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCOc4cc(OCCCC(F)(F)F)ccc42)C3)no1
InChIInChI=1S/C25H26F3N5O7S/c1-14-10-19(32-40-14)33-22(29-20(34)13-41(2,36)37)21-17(31-33)12-24(30-23(21)35)7-9-39-18-11-15(4-5-16(18)24)38-8-3-6-25(26,27)28/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,29,34)(H,30,35)/t24-/m0/s1
InChIKeyXOURZOATMNINGU-DEOSSOPVSA-N
XLogP2.84
TPSA154.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 155115798) is N-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-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(CCOc4cc(OCCCC(F)(F)F)ccc42)C3)no1.
What is the InChIKey of N-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is XOURZOATMNINGU-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26F3N5O7S/c1-14-10-19(32-40-14)33-22(29-20(34)13-41(2,36)37)21-17(31-33)12-24(30-23(21)35)7-9-39-18-11-15(4-5-16(18)24)38-8-3-6-25(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-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 597.57 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155115798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).