(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione

C22H19Cl2FN4O2 — CID 118641409

IUPAC(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione
SMILESO=C1NC[C@H]2[C@@H]1[C@H](c1ccnc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C22H19Cl2FN4O2/c23-11-3-4-13-14(7-11)28-21(31)22(13)17(12-5-6-26-19(24)18(12)25)16-15(8-27-20(16)30)29(22)9-10-1-2-10/h3-7,10,15-17H,1-2,8-9H2,(H,27,30)(H,28,31)/t15-,16+,17-,22+/m0/s1
InChIKeyHPJWJDAWNKZQMR-DVSDUFGPSA-N
MW461.32 g/mol
LogP3.30
Rot. Bonds3

About (3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione

(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione (PubChem CID 118641409) has the molecular formula C22H19Cl2FN4O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is (3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione.

Molecular Properties

Compound Name(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione
PubChem CID118641409
Molecular FormulaC22H19Cl2FN4O2
Molecular Weight461.32 g/mol
Exact Mass460.09
IUPAC Name(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione
SMILESO=C1NC[C@H]2[C@@H]1[C@H](c1ccnc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C22H19Cl2FN4O2/c23-11-3-4-13-14(7-11)28-21(31)22(13)17(12-5-6-26-19(24)18(12)25)16-15(8-27-20(16)30)29(22)9-10-1-2-10/h3-7,10,15-17H,1-2,8-9H2,(H,27,30)(H,28,31)/t15-,16+,17-,22+/m0/s1
InChIKeyHPJWJDAWNKZQMR-DVSDUFGPSA-N
XLogP3.30
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione with MolForge

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Related Compounds

(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole]-2,4'-dione
CID 118641415
(3'R)-3'-(2-bromo-3-fluoro-4-pyridinyl)-6-chloro-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 138646578
(3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione
CID 147682651
methyl 4-[(3R,3'S,3'aR,6'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate
CID 118636492
(3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione
CID 147900086
methane;methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-nitrobenzoate
CID 157287980
(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one
CID 118439667
(3S,3'S,4'S,5'R)-4'-amino-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[(1S)-1-hydroxyethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130381341
1-[(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-yl]cyclopropane-1-carboxylic acid
CID 129028611
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-12'-carboxylic acid;methane
CID 159085068
4-[(3S,3'S,3'aS,5'S,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,2'-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[3,2-b]pyridine]-5'-yl]benzoic acid
CID 118439594
methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate
CID 159782774

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione?
The IUPAC name of (3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione (CID 118641409) is (3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione.
What is the SMILES notation for (3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione?
The canonical SMILES for (3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione is O=C1NC[C@H]2[C@@H]1[C@H](c1ccnc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1.
What is the InChIKey of (3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione?
The InChIKey is HPJWJDAWNKZQMR-DVSDUFGPSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O2/c23-11-3-4-13-14(7-11)28-21(31)22(13)17(12-5-6-26-19(24)18(12)25)16-15(8-27-20(16)30)29(22)9-10-1-2-10/h3-7,10,15-17H,1-2,8-9H2,(H,27,30)(H,28,31)/t15-,16+,17-,22+/m0/s1.
What are the key properties of (3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione?
(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione has a molecular weight of 461.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione is sourced from PubChem (CID 118641409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).