tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate

C33H34F3N5O6 — CID 118956956

IUPACtert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCn1cc(-c2ccc3c(c2)CCC32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3CN(C(=O)OC(C)(C)C)CC3(F)F)C2=O)cn1
InChIInChI=1S/C33H34F3N5O6/c1-31(2,3)46-29(44)39-17-26(33(35,36)19-39)40(15-20-5-8-24(34)9-6-20)27(42)18-41-28(43)32(47-30(41)45)12-11-22-13-21(7-10-25(22)32)23-14-37-38(4)16-23/h5-10,13-14,16,26H,11-12,15,17-19H2,1-4H3
InChIKeyUOWSSGOBIFIWMX-UHFFFAOYSA-N
MW653.66 g/mol
LogP4.63
Rot. Bonds6

About tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 118956956) has the molecular formula C33H34F3N5O6 and a molecular weight of 653.66 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID118956956
Molecular FormulaC33H34F3N5O6
Molecular Weight653.66 g/mol
Exact Mass653.25
IUPAC Nametert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCn1cc(-c2ccc3c(c2)CCC32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3CN(C(=O)OC(C)(C)C)CC3(F)F)C2=O)cn1
InChIInChI=1S/C33H34F3N5O6/c1-31(2,3)46-29(44)39-17-26(33(35,36)19-39)40(15-20-5-8-24(34)9-6-20)27(42)18-41-28(43)32(47-30(41)45)12-11-22-13-21(7-10-25(22)32)23-14-37-38(4)16-23/h5-10,13-14,16,26H,11-12,15,17-19H2,1-4H3
InChIKeyUOWSSGOBIFIWMX-UHFFFAOYSA-N
XLogP4.63
TPSA114.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.66
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 118957676
CID 146205434
CID 146205434
(3R)-3'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
CID 155536530
2-[(1R,3R)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 118956825
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide
CID 118956860
[(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]piperidin-1-yl]sulfonylcarbamic acid
CID 118956882
tert-butyl 2-[4-[[2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetate
CID 118956895
N-[(4-fluorophenyl)methyl]-2-[(1S,3S)-1-hydroxy-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 118956930
2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid
CID 118956939
2-[4-[(5S)-3'-fluoro-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]pyrazol-1-yl]-N-methylacetamide
CID 118956940
tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate
CID 118956955
2-[4-[6'-fluoro-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]pyrazol-1-yl]acetamide
CID 118956988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate (CID 118956956) is tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate is Cn1cc(-c2ccc3c(c2)CCC32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3CN(C(=O)OC(C)(C)C)CC3(F)F)C2=O)cn1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is UOWSSGOBIFIWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O6/c1-31(2,3)46-29(44)39-17-26(33(35,36)19-39)40(15-20-5-8-24(34)9-6-20)27(42)18-41-28(43)32(47-30(41)45)12-11-22-13-21(7-10-25(22)32)23-14-37-38(4)16-23/h5-10,13-14,16,26H,11-12,15,17-19H2,1-4H3.
What are the key properties of tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 653.66 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[(4-fluorophenyl)methyl-[2-[6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118956956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).