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

C26H23F5N4O6S — CID 155116039

IUPACN-[(4R)-2'-[4-(difluoromethyl)phenyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C(F)F)cc1)C[C@]1(CCOc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C26H23F5N4O6S/c1-42(38,39)12-20(36)32-23-21-18(34-35(23)15-4-2-14(3-5-15)22(27)28)11-25(33-24(21)37)8-9-40-19-10-16(6-7-17(19)25)41-13-26(29,30)31/h2-7,10,22H,8-9,11-13H2,1H3,(H,32,36)(H,33,37)/t25-/m0/s1
InChIKeyVSZFWFBWDXNIPG-VWLOTQADSA-N
MW614.55 g/mol
LogP3.70
Rot. Bonds7

About N-[(4R)-2'-[4-(difluoromethyl)phenyl]-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'-[4-(difluoromethyl)phenyl]-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 155116039) has the molecular formula C26H23F5N4O6S and a molecular weight of 614.55 g/mol. Its IUPAC name is N-[(4R)-2'-[4-(difluoromethyl)phenyl]-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'-[4-(difluoromethyl)phenyl]-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 CID155116039
Molecular FormulaC26H23F5N4O6S
Molecular Weight614.55 g/mol
Exact Mass614.13
IUPAC NameN-[(4R)-2'-[4-(difluoromethyl)phenyl]-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C(F)F)cc1)C[C@]1(CCOc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C26H23F5N4O6S/c1-42(38,39)12-20(36)32-23-21-18(34-35(23)15-4-2-14(3-5-15)22(27)28)11-25(33-24(21)37)8-9-40-19-10-16(6-7-17(19)25)41-13-26(29,30)31/h2-7,10,22H,8-9,11-13H2,1H3,(H,32,36)(H,33,37)/t25-/m0/s1
InChIKeyVSZFWFBWDXNIPG-VWLOTQADSA-N
XLogP3.70
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2'-[4-(difluoromethyl)phenyl]-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'-[4-(difluoromethyl)phenyl]-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 155116039) is N-[(4R)-2'-[4-(difluoromethyl)phenyl]-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'-[4-(difluoromethyl)phenyl]-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'-[4-(difluoromethyl)phenyl]-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 CS(=O)(=O)CC(=O)Nc1c2c(nn1-c1ccc(C(F)F)cc1)C[C@]1(CCOc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(4R)-2'-[4-(difluoromethyl)phenyl]-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 VSZFWFBWDXNIPG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23F5N4O6S/c1-42(38,39)12-20(36)32-23-21-18(34-35(23)15-4-2-14(3-5-15)22(27)28)11-25(33-24(21)37)8-9-40-19-10-16(6-7-17(19)25)41-13-26(29,30)31/h2-7,10,22H,8-9,11-13H2,1H3,(H,32,36)(H,33,37)/t25-/m0/s1.
What are the key properties of N-[(4R)-2'-[4-(difluoromethyl)phenyl]-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'-[4-(difluoromethyl)phenyl]-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 614.55 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2'-[4-(difluoromethyl)phenyl]-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 155116039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).