(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one

C21H19Cl2FN4O4 — CID 130376385

IUPAC(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2nc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)[C@H]([N+](=O)[O-])[C@H](CO)N2CC1CC1
InChIInChI=1S/C21H19Cl2FN4O4/c22-13-3-1-2-11(17(13)24)16-18(28(31)32)14(9-29)27(8-10-4-5-10)21(16)12-6-7-15(23)25-19(12)26-20(21)30/h1-3,6-7,10,14,16,18,29H,4-5,8-9H2,(H,25,26,30)/t14-,16-,18+,21+/m0/s1
InChIKeyRJUDTKUNRCYYPJ-XYPVVTQSSA-N
MW481.31 g/mol
LogP3.19
Rot. Bonds5

About (3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one

(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one (PubChem CID 130376385) has the molecular formula C21H19Cl2FN4O4 and a molecular weight of 481.31 g/mol. Its IUPAC name is (3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
PubChem CID130376385
Molecular FormulaC21H19Cl2FN4O4
Molecular Weight481.31 g/mol
Exact Mass480.08
IUPAC Name(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2nc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)[C@H]([N+](=O)[O-])[C@H](CO)N2CC1CC1
InChIInChI=1S/C21H19Cl2FN4O4/c22-13-3-1-2-11(17(13)24)16-18(28(31)32)14(9-29)27(8-10-4-5-10)21(16)12-6-7-15(23)25-19(12)26-20(21)30/h1-3,6-7,10,14,16,18,29H,4-5,8-9H2,(H,25,26,30)/t14-,16-,18+,21+/m0/s1
InChIKeyRJUDTKUNRCYYPJ-XYPVVTQSSA-N
XLogP3.19
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one with MolForge

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Related Compounds

(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
CID 118439512
(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclohexylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130376372
ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate
CID 129028761
ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate;methane
CID 161109507
methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-2-methyl-5-nitrobenzoate
CID 129264086
methane;methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-2-methyl-3-nitrobenzoate
CID 159175200
ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate
CID 118439544
methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(2-methylpropyl)-2,4'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate
CID 155456006
methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-nitrobenzoate
CID 129264063
(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 118439510
2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-ethyl-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde
CID 129264058
(3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
CID 118447659

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one (CID 130376385) is (3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one is O=C1Nc2nc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)[C@H]([N+](=O)[O-])[C@H](CO)N2CC1CC1.
What is the InChIKey of (3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
The InChIKey is RJUDTKUNRCYYPJ-XYPVVTQSSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O4/c22-13-3-1-2-11(17(13)24)16-18(28(31)32)14(9-29)27(8-10-4-5-10)21(16)12-6-7-15(23)25-19(12)26-20(21)30/h1-3,6-7,10,14,16,18,29H,4-5,8-9H2,(H,25,26,30)/t14-,16-,18+,21+/m0/s1.
What are the key properties of (3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one?
(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one has a molecular weight of 481.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 130376385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).