(1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

C28H19ClF3N5O4 — CID 136847003

IUPAC(1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1C(C2=N[C@H](c3ccccn3)[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)=C(O)c2ccccc21
InChIInChI=1S/C28H19ClF3N5O4/c29-16-11-13(28(30,31)32)12-35-25(16)34-9-10-37-26(40)18-19(27(37)41)22(36-21(18)17-7-3-4-8-33-17)20-23(38)14-5-1-2-6-15(14)24(20)39/h1-8,11-12,18-19,21,38H,9-10H2,(H,34,35)/t18-,19-,21-/m1/s1
InChIKeyRYWMFCLRRHURSS-SFHLNBCPSA-N
MW581.94 g/mol
LogP4.52
Rot. Bonds6

About (1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

(1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 136847003) has the molecular formula C28H19ClF3N5O4 and a molecular weight of 581.94 g/mol. Its IUPAC name is (1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID136847003
Molecular FormulaC28H19ClF3N5O4
Molecular Weight581.94 g/mol
Exact Mass581.11
IUPAC Name(1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1C(C2=N[C@H](c3ccccn3)[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)=C(O)c2ccccc21
InChIInChI=1S/C28H19ClF3N5O4/c29-16-11-13(28(30,31)32)12-35-25(16)34-9-10-37-26(40)18-19(27(37)41)22(36-21(18)17-7-3-4-8-33-17)20-23(38)14-5-1-2-6-15(14)24(20)39/h1-8,11-12,18-19,21,38H,9-10H2,(H,34,35)/t18-,19-,21-/m1/s1
InChIKeyRYWMFCLRRHURSS-SFHLNBCPSA-N
XLogP4.52
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.94
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (CID 136847003) is (1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is O=C1C(C2=N[C@H](c3ccccn3)[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)=C(O)c2ccccc21.
What is the InChIKey of (1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is RYWMFCLRRHURSS-SFHLNBCPSA-N. The full InChI is InChI=1S/C28H19ClF3N5O4/c29-16-11-13(28(30,31)32)12-35-25(16)34-9-10-37-26(40)18-19(27(37)41)22(36-21(18)17-7-3-4-8-33-17)20-23(38)14-5-1-2-6-15(14)24(20)39/h1-8,11-12,18-19,21,38H,9-10H2,(H,34,35)/t18-,19-,21-/m1/s1.
What are the key properties of (1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
(1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 581.94 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 136847003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).