3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C20H13Cl2F6N7O3 — CID 2765359

IUPAC3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=NNc1ncc(C(F)(F)F)cc1Cl)C1=NOC2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C12
InChIInChI=1S/C20H13Cl2F6N7O3/c1-7(31-32-15-10(21)3-8(5-29-15)19(23,24)25)13-12-14(38-33-13)18(37)35(17(12)36)34(2)16-11(22)4-9(6-30-16)20(26,27)28/h3-6,12,14H,1-2H3,(H,29,32)
InChIKeyGOIUNOMWUXHYAA-UHFFFAOYSA-N
MW584.26 g/mol
LogP4.40
Rot. Bonds5

About 3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2765359) has the molecular formula C20H13Cl2F6N7O3 and a molecular weight of 584.26 g/mol. Its IUPAC name is 3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2765359
Molecular FormulaC20H13Cl2F6N7O3
Molecular Weight584.26 g/mol
Exact Mass583.04
IUPAC Name3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=NNc1ncc(C(F)(F)F)cc1Cl)C1=NOC2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C12
InChIInChI=1S/C20H13Cl2F6N7O3/c1-7(31-32-15-10(21)3-8(5-29-15)19(23,24)25)13-12-14(38-33-13)18(37)35(17(12)36)34(2)16-11(22)4-9(6-30-16)20(26,27)28/h3-6,12,14H,1-2H3,(H,29,32)
InChIKeyGOIUNOMWUXHYAA-UHFFFAOYSA-N
XLogP4.40
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.26
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-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 3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2765359) is 3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(=NNc1ncc(C(F)(F)F)cc1Cl)C1=NOC2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C12.
What is the InChIKey of 3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is GOIUNOMWUXHYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F6N7O3/c1-7(31-32-15-10(21)3-8(5-29-15)19(23,24)25)13-12-14(38-33-13)18(37)35(17(12)36)34(2)16-11(22)4-9(6-30-16)20(26,27)28/h3-6,12,14H,1-2H3,(H,29,32).
What are the key properties of 3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 584.26 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-C-methylcarbonimidoyl]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2765359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).