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

C26H28F3N5O7S — CID 155115998

IUPACN-[(4R)-2'-(5-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCC(C)(C)c1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)no1
InChIInChI=1S/C26H28F3N5O7S/c1-24(2,3)18-10-19(33-41-18)34-22(30-20(35)12-42(4,37)38)21-16(32-34)11-25(31-23(21)36)7-8-39-17-9-14(5-6-15(17)25)40-13-26(27,28)29/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,30,35)(H,31,36)/t25-/m0/s1
InChIKeyWUDHBBKYWRQNFT-VWLOTQADSA-N
MW611.60 g/mol
LogP3.05
Rot. Bonds6

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

N-[(4R)-2'-(5-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 155115998) has the molecular formula C26H28F3N5O7S and a molecular weight of 611.60 g/mol. Its IUPAC name is N-[(4R)-2'-(5-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(4R)-2'-(5-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID155115998
Molecular FormulaC26H28F3N5O7S
Molecular Weight611.60 g/mol
Exact Mass611.17
IUPAC NameN-[(4R)-2'-(5-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCC(C)(C)c1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)no1
InChIInChI=1S/C26H28F3N5O7S/c1-24(2,3)18-10-19(33-41-18)34-22(30-20(35)12-42(4,37)38)21-16(32-34)11-25(31-23(21)36)7-8-39-17-9-14(5-6-15(17)25)40-13-26(27,28)29/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,30,35)(H,31,36)/t25-/m0/s1
InChIKeyWUDHBBKYWRQNFT-VWLOTQADSA-N
XLogP3.05
TPSA154.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2'-(5-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)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-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 155115998) is N-[(4R)-2'-(5-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)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-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)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-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is CC(C)(C)c1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)no1.
What is the InChIKey of N-[(4R)-2'-(5-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is WUDHBBKYWRQNFT-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28F3N5O7S/c1-24(2,3)18-10-19(33-41-18)34-22(30-20(35)12-42(4,37)38)21-16(32-34)11-25(31-23(21)36)7-8-39-17-9-14(5-6-15(17)25)40-13-26(27,28)29/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,30,35)(H,31,36)/t25-/m0/s1.
What are the key properties of N-[(4R)-2'-(5-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(4R)-2'-(5-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 611.60 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2'-(5-tert-butyl-1,2-oxazol-3-yl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155115998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).