4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide

C23H27ClN6O4 — CID 146444790

About 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide

4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide (PubChem CID 146444790) has the molecular formula C23H27ClN6O4 and a molecular weight of 486.96 g/mol. Its IUPAC name is 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 146444790
• Molecular Formula: C23H27ClN6O4
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.18
• IUPAC Name: 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
• SMILES: CN(C)C(=O)c1nccc(Nc2c(NC(c3nn(C)cc3Cl)C3(C)CCCC3)c(=O)c2=O)c1O
• InChI: InChI=1S/C23H27ClN6O4/c1-23(8-5-6-9-23)21(14-12(24)11-30(4)28-14)27-16-15(19(32)20(16)33)26-13-7-10-25-17(18(13)31)22(34)29(2)3/h7,10-11,21,27,31H,5-6,8-9H2,1-4H3,(H,25,26)
• InChIKey: GSFNLTSGBHSMTJ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide (CID 146444790) is 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1nccc(Nc2c(NC(c3nn(C)cc3Cl)C3(C)CCCC3)c(=O)c2=O)c1O.

What is the InChIKey of 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is GSFNLTSGBHSMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O4/c1-23(8-5-6-9-23)21(14-12(24)11-30(4)28-14)27-16-15(19(32)20(16)33)26-13-7-10-25-17(18(13)31)22(34)29(2)3/h7,10-11,21,27,31H,5-6,8-9H2,1-4H3,(H,25,26).

What are the key properties of 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?

4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 486.96 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(4-chloro-1-methylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 146444790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).