(2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione

C19H14Cl2FN3O2 — CID 161472624

IUPAC(2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione
SMILESO=C1CC[C@@H]2N[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12
InChIInChI=1S/C19H14Cl2FN3O2/c20-10-3-1-2-8(16(10)22)15-14-11(5-6-12(14)26)25-19(15)9-4-7-13(21)23-17(9)24-18(19)27/h1-4,7,11,14-15,25H,5-6H2,(H,23,24,27)/t11-,14-,15-,19+/m0/s1
InChIKeyWDHCOGIDAPUGOY-MBIOBJJBSA-N
MW406.24 g/mol
LogP3.41
Rot. Bonds1

About (2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione

(2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione (PubChem CID 161472624) has the molecular formula C19H14Cl2FN3O2 and a molecular weight of 406.24 g/mol. Its IUPAC name is (2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione.

Molecular Properties

Compound Name(2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione
PubChem CID161472624
Molecular FormulaC19H14Cl2FN3O2
Molecular Weight406.24 g/mol
Exact Mass405.04
IUPAC Name(2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione
SMILESO=C1CC[C@@H]2N[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12
InChIInChI=1S/C19H14Cl2FN3O2/c20-10-3-1-2-8(16(10)22)15-14-11(5-6-12(14)26)25-19(15)9-4-7-13(21)23-17(9)24-18(19)27/h1-4,7,11,14-15,25H,5-6H2,(H,23,24,27)/t11-,14-,15-,19+/m0/s1
InChIKeyWDHCOGIDAPUGOY-MBIOBJJBSA-N
XLogP3.41
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione with MolForge

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Related Compounds

(2R,3R,3aS,6aR)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione
CID 118641562
(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)spiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine]-2,4'-dione
CID 118639828
CID 157386893
CID 157386893
(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
CID 159561133
CID 159561133
CID 88931127
CID 88931127
(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
CID 88931286
CID 88931286
CID 159757436
CID 159757436
CID 89051482
CID 89051482
4-[(5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoic acid
CID 88924886
CID 159174730
CID 159174730

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione?
The IUPAC name of (2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione (CID 161472624) is (2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione.
What is the SMILES notation for (2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione?
The canonical SMILES for (2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione is O=C1CC[C@@H]2N[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12.
What is the InChIKey of (2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione?
The InChIKey is WDHCOGIDAPUGOY-MBIOBJJBSA-N. The full InChI is InChI=1S/C19H14Cl2FN3O2/c20-10-3-1-2-8(16(10)22)15-14-11(5-6-12(14)26)25-19(15)9-4-7-13(21)23-17(9)24-18(19)27/h1-4,7,11,14-15,25H,5-6H2,(H,23,24,27)/t11-,14-,15-,19+/m0/s1.
What are the key properties of (2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione?
(2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione has a molecular weight of 406.24 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione is sourced from PubChem (CID 161472624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).