2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol

C22H26FN3O5S — CID 122501495

IUPAC2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol
SMILESCC(O)(C[N+](=O)[O-])c1cc2c(c(-c3ccc(F)cc3)n1)OCC21CCN1S(=O)C(C)(C)C
InChIInChI=1S/C22H26FN3O5S/c1-20(2,3)32(30)25-10-9-22(25)13-31-19-16(22)11-17(21(4,27)12-26(28)29)24-18(19)14-5-7-15(23)8-6-14/h5-8,11,27H,9-10,12-13H2,1-4H3
InChIKeyAAXFAYLGHZCWJA-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.13
Rot. Bonds5

About 2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol

2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol (PubChem CID 122501495) has the molecular formula C22H26FN3O5S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol.

Molecular Properties

Compound Name2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol
PubChem CID122501495
Molecular FormulaC22H26FN3O5S
Molecular Weight463.53 g/mol
Exact Mass463.16
IUPAC Name2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol
SMILESCC(O)(C[N+](=O)[O-])c1cc2c(c(-c3ccc(F)cc3)n1)OCC21CCN1S(=O)C(C)(C)C
InChIInChI=1S/C22H26FN3O5S/c1-20(2,3)32(30)25-10-9-22(25)13-31-19-16(22)11-17(21(4,27)12-26(28)29)24-18(19)14-5-7-15(23)8-6-14/h5-8,11,27H,9-10,12-13H2,1-4H3
InChIKeyAAXFAYLGHZCWJA-UHFFFAOYSA-N
XLogP3.13
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3R)-3-ethyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]butan-2-ol;(2R)-2-[(3S)-7-(4-fluorophenyl)-3-(hydroxymethyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]butan-2-ol
CID 167650140
N-[(3R)-7-(4-fluorophenyl)-5-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
CID 166680757
3-amino-1,1,1-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]propan-2-ol
CID 166783129
(2S)-3-amino-1,1,1-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(2-hydroxypropan-2-yl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]propan-2-ol
CID 156872640
(2R)-3-amino-2-[(3S)-3-tert-butyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 122501499
(3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167580289
(3R)-5-[(2S)-5-(2-ethylindazol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167637042
(3R)-7-(4-fluorophenyl)-N-hydroxy-5-[(2S)-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167678105
(4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 162172091
(3R)-5-[(2S)-5-(4-carbamoyl-2-pyridinyl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167603683
(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167574382
(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167681250

Frequently Asked Questions

What is the IUPAC name of 2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol?
The IUPAC name of 2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol (CID 122501495) is 2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol.
What is the SMILES notation for 2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol?
The canonical SMILES for 2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol is CC(O)(C[N+](=O)[O-])c1cc2c(c(-c3ccc(F)cc3)n1)OCC21CCN1S(=O)C(C)(C)C.
What is the InChIKey of 2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol?
The InChIKey is AAXFAYLGHZCWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5S/c1-20(2,3)32(30)25-10-9-22(25)13-31-19-16(22)11-17(21(4,27)12-26(28)29)24-18(19)14-5-7-15(23)8-6-14/h5-8,11,27H,9-10,12-13H2,1-4H3.
What are the key properties of 2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol?
2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol has a molecular weight of 463.53 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-tert-butylsulfinyl-7-(4-fluorophenyl)spiro[2H-furo[2,3-c]pyridine-3,2'-azetidine]-5-yl]-1-nitropropan-2-ol is sourced from PubChem (CID 122501495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).