6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

C26H29FN4O4 — CID 178178672

About 6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (PubChem CID 178178672) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

Molecular Properties

• Compound Name: 6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
• PubChem CID: 178178672
• Molecular Formula: C26H29FN4O4
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.22
• IUPAC Name: 6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
• SMILES: Cc1cccnc1[C@H](Nc1c(Nc2ccc(F)c(C(=O)N(C)C)c2O)c(=O)c1=O)C1(C)CCCC1
• InChI: InChI=1S/C26H29FN4O4/c1-14-8-7-13-28-18(14)24(26(2)11-5-6-12-26)30-20-19(22(33)23(20)34)29-16-10-9-15(27)17(21(16)32)25(35)31(3)4/h7-10,13,24,29-30,32H,5-6,11-12H2,1-4H3/t24-/m0/s1
• InChIKey: PLVSLVMWSDDNEO-DEOSSOPVSA-N
• XLogP: 4.01
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?

The IUPAC name of 6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (CID 178178672) is 6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

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

The canonical SMILES for 6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is Cc1cccnc1[C@H](Nc1c(Nc2ccc(F)c(C(=O)N(C)C)c2O)c(=O)c1=O)C1(C)CCCC1.

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

The InChIKey is PLVSLVMWSDDNEO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-14-8-7-13-28-18(14)24(26(2)11-5-6-12-26)30-20-19(22(33)23(20)34)29-16-10-9-15(27)17(21(16)32)25(35)31(3)4/h7-10,13,24,29-30,32H,5-6,11-12H2,1-4H3/t24-/m0/s1.

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

6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide has a molecular weight of 480.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopentyl)-(3-methyl-2-pyridinyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 178178672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).