N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

C26H30F4N4O6S — CID 155115842

IUPACN-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)F)C[C@@]1(CCc3cc(OCC4CC(F)(F)C4)ccc31)NC2=O
InChIInChI=1S/C26H30F4N4O6S/c1-41(37,38)14-20(35)31-22-21-19(33-34(22)7-2-8-39-24(27)28)12-25(32-23(21)36)6-5-16-9-17(3-4-18(16)25)40-13-15-10-26(29,30)11-15/h3-4,9,15,24H,2,5-8,10-14H2,1H3,(H,31,35)(H,32,36)/t25-/m1/s1
InChIKeyOGDNRJVFMVKCDC-RUZDIDTESA-N
MW602.61 g/mol
LogP3.05
Rot. Bonds11

About N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 155115842) has the molecular formula C26H30F4N4O6S and a molecular weight of 602.61 g/mol. Its IUPAC name is N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID155115842
Molecular FormulaC26H30F4N4O6S
Molecular Weight602.61 g/mol
Exact Mass602.18
IUPAC NameN-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)F)C[C@@]1(CCc3cc(OCC4CC(F)(F)C4)ccc31)NC2=O
InChIInChI=1S/C26H30F4N4O6S/c1-41(37,38)14-20(35)31-22-21-19(33-34(22)7-2-8-39-24(27)28)12-25(32-23(21)36)6-5-16-9-17(3-4-18(16)25)40-13-15-10-26(29,30)11-15/h3-4,9,15,24H,2,5-8,10-14H2,1H3,(H,31,35)(H,32,36)/t25-/m1/s1
InChIKeyOGDNRJVFMVKCDC-RUZDIDTESA-N
XLogP3.05
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.61
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 155115842) is N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)F)C[C@@]1(CCc3cc(OCC4CC(F)(F)C4)ccc31)NC2=O.
What is the InChIKey of N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is OGDNRJVFMVKCDC-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30F4N4O6S/c1-41(37,38)14-20(35)31-22-21-19(33-34(22)7-2-8-39-24(27)28)12-25(32-23(21)36)6-5-16-9-17(3-4-18(16)25)40-13-15-10-26(29,30)11-15/h3-4,9,15,24H,2,5-8,10-14H2,1H3,(H,31,35)(H,32,36)/t25-/m1/s1.
What are the key properties of N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 602.61 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-6-[(3,3-difluorocyclobutyl)methoxy]-2'-[3-(difluoromethoxy)propyl]-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155115842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).