4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide

C22H26N6O4 — CID 146444795

About 4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide

4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide (PubChem CID 146444795) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 146444795
• Molecular Formula: C22H26N6O4
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.20
• IUPAC Name: 4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
• SMILES: Cc1cn(C)nc1[C@H](Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O)C1(C)CC1
• InChI: InChI=1S/C22H26N6O4/c1-11-10-28(5)26-13(11)20(22(2)7-8-22)25-15-14(18(30)19(15)31)24-12-6-9-23-16(17(12)29)21(32)27(3)4/h6,9-10,20,25,29H,7-8H2,1-5H3,(H,23,24)/t20-/m0/s1
• InChIKey: WWRNPVWVGDAKMB-FQEVSTJZSA-N
• XLogP: 1.82
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	1.82
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-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide (CID 146444795) is 4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide.

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

The canonical SMILES for 4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide is Cc1cn(C)nc1[C@H](Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O)C1(C)CC1.

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

The InChIKey is WWRNPVWVGDAKMB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-11-10-28(5)26-13(11)20(22(2)7-8-22)25-15-14(18(30)19(15)31)24-12-6-9-23-16(17(12)29)21(32)27(3)4/h6,9-10,20,25,29H,7-8H2,1-5H3,(H,23,24)/t20-/m0/s1.

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

4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 146444795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).