N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C25H31N5O3 — CID 55800621

IUPACN-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCc2ccc(-n3nc(C)cc3C)nc2)C(C)C)cc1
InChIInChI=1S/C25H31N5O3/c1-6-33-21-10-8-20(9-11-21)24(31)28-23(16(2)3)25(32)27-15-19-7-12-22(26-14-19)30-18(5)13-17(4)29-30/h7-14,16,23H,6,15H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyAICRIMSVZUJYBH-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.35
Rot. Bonds9

About N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 55800621) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID55800621
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCc2ccc(-n3nc(C)cc3C)nc2)C(C)C)cc1
InChIInChI=1S/C25H31N5O3/c1-6-33-21-10-8-20(9-11-21)24(31)28-23(16(2)3)25(32)27-15-19-7-12-22(26-14-19)30-18(5)13-17(4)29-30/h7-14,16,23H,6,15H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyAICRIMSVZUJYBH-UHFFFAOYSA-N
XLogP3.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
4-ethoxy-N-[1-[(3-methoxy-4-propoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55632481
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55337522
[1-(benzylamino)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46459431
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-phenoxyacetamide
CID 94097198
N-[1-[[4-(dimethylsulfamoyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55846667
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
2-amino-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-(4-methylphenyl)acetamide
CID 120669656
(2S)-2-acetamido-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-methylbutanamide
CID 31908169
4-fluoro-N-[3-methyl-1-oxo-1-[(6-piperidin-1-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide
CID 55735273

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 55800621) is N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(C(=O)NCc2ccc(-n3nc(C)cc3C)nc2)C(C)C)cc1.
What is the InChIKey of N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is AICRIMSVZUJYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-6-33-21-10-8-20(9-11-21)24(31)28-23(16(2)3)25(32)27-15-19-7-12-22(26-14-19)30-18(5)13-17(4)29-30/h7-14,16,23H,6,15H2,1-5H3,(H,27,32)(H,28,31).
What are the key properties of N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 449.56 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 55800621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).