3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide

C25H25F3N4O5 — CID 172562634

About 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 172562634) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 172562634
• Molecular Formula: C25H25F3N4O5
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.18
• IUPAC Name: 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide
• SMILES: Cc1cccnc1C(Nc1c(Nc2ccc(F)c(C(=O)N(C)C)c2O)c(=O)c1=O)[C@@]1(C)CC(F)(F)CO1
• InChI: InChI=1S/C25H25F3N4O5/c1-12-6-5-9-29-16(12)22(24(2)10-25(27,28)11-37-24)31-18-17(20(34)21(18)35)30-14-8-7-13(26)15(19(14)33)23(36)32(3)4/h5-9,22,30-31,33H,10-11H2,1-4H3/t22?,24-/m1/s1
• InChIKey: WWQMRTIHCZVNGE-SYIFMXBLSA-N
• XLogP: 3.24
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide (CID 172562634) is 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide is Cc1cccnc1C(Nc1c(Nc2ccc(F)c(C(=O)N(C)C)c2O)c(=O)c1=O)[C@@]1(C)CC(F)(F)CO1.

What is the InChIKey of 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is WWQMRTIHCZVNGE-SYIFMXBLSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-12-6-5-9-29-16(12)22(24(2)10-25(27,28)11-37-24)31-18-17(20(34)21(18)35)30-14-8-7-13(26)15(19(14)33)23(36)32(3)4/h5-9,22,30-31,33H,10-11H2,1-4H3/t22?,24-/m1/s1.

What are the key properties of 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 518.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-6-fluoro-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 172562634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).