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

C23H28N6O4 — CID 146444906

IUPAC4-[[2-[[(R)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
SMILESCCc1cn(C)nc1[C@H](Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O)C1(C)CC1
InChIInChI=1S/C23H28N6O4/c1-6-12-11-29(5)27-14(12)21(23(2)8-9-23)26-16-15(19(31)20(16)32)25-13-7-10-24-17(18(13)30)22(33)28(3)4/h7,10-11,21,26,30H,6,8-9H2,1-5H3,(H,24,25)/t21-/m0/s1
InChIKeyLLCYAZXRCKQUFX-NRFANRHFSA-N
MW452.52 g/mol
LogP2.08
Rot. Bonds8

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

4-[[2-[[(R)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide (PubChem CID 146444906) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[[2-[[(R)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[[(R)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
PubChem CID146444906
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name4-[[2-[[(R)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
SMILESCCc1cn(C)nc1[C@H](Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O)C1(C)CC1
InChIInChI=1S/C23H28N6O4/c1-6-12-11-29(5)27-14(12)21(23(2)8-9-23)26-16-15(19(31)20(16)32)25-13-7-10-24-17(18(13)30)22(33)28(3)4/h7,10-11,21,26,30H,6,8-9H2,1-5H3,(H,24,25)/t21-/m0/s1
InChIKeyLLCYAZXRCKQUFX-NRFANRHFSA-N
XLogP2.08
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[2-[[(R)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(R)-(4-ethyl-1-methylpyrazol-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)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide (CID 146444906) is 4-[[2-[[(R)-(4-ethyl-1-methylpyrazol-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)-(4-ethyl-1-methylpyrazol-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)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide is CCc1cn(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)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is LLCYAZXRCKQUFX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-6-12-11-29(5)27-14(12)21(23(2)8-9-23)26-16-15(19(31)20(16)32)25-13-7-10-24-17(18(13)30)22(33)28(3)4/h7,10-11,21,26,30H,6,8-9H2,1-5H3,(H,24,25)/t21-/m0/s1.
What are the key properties of 4-[[2-[[(R)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?
4-[[2-[[(R)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(R)-(4-ethyl-1-methylpyrazol-3-yl)-(1-methylcyclopropyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 146444906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).