N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide

C30H40FN5O — CID 46079410

IUPACN-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide
SMILESCCc1ccc(C(=O)N(Cc2c(C)nn(-c3cccc(F)c3)c2N2CCN(CC)CC2)C(C)CC)cc1
InChIInChI=1S/C30H40FN5O/c1-6-22(4)35(30(37)25-14-12-24(7-2)13-15-25)21-28-23(5)32-36(27-11-9-10-26(31)20-27)29(28)34-18-16-33(8-3)17-19-34/h9-15,20,22H,6-8,16-19,21H2,1-5H3
InChIKeyXMKAJOFJBDZBCD-UHFFFAOYSA-N
MW505.68 g/mol
LogP5.47
Rot. Bonds9

About N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide

N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide (PubChem CID 46079410) has the molecular formula C30H40FN5O and a molecular weight of 505.68 g/mol. Its IUPAC name is N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide
PubChem CID46079410
Molecular FormulaC30H40FN5O
Molecular Weight505.68 g/mol
Exact Mass505.32
IUPAC NameN-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide
SMILESCCc1ccc(C(=O)N(Cc2c(C)nn(-c3cccc(F)c3)c2N2CCN(CC)CC2)C(C)CC)cc1
InChIInChI=1S/C30H40FN5O/c1-6-22(4)35(30(37)25-14-12-24(7-2)13-15-25)21-28-23(5)32-36(27-11-9-10-26(31)20-27)29(28)34-18-16-33(8-3)17-19-34/h9-15,20,22H,6-8,16-19,21H2,1-5H3
InChIKeyXMKAJOFJBDZBCD-UHFFFAOYSA-N
XLogP5.47
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 93008899
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide
CID 46079403
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 46079407
3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876686
N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
CID 93009189
3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876685
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42877042
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]butanamide
CID 46080531
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide
CID 93009234
N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93009186
2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide
CID 46080700
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide
CID 46078984

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide (CID 46079410) is N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide is CCc1ccc(C(=O)N(Cc2c(C)nn(-c3cccc(F)c3)c2N2CCN(CC)CC2)C(C)CC)cc1.
What is the InChIKey of N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide?
The InChIKey is XMKAJOFJBDZBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O/c1-6-22(4)35(30(37)25-14-12-24(7-2)13-15-25)21-28-23(5)32-36(27-11-9-10-26(31)20-27)29(28)34-18-16-33(8-3)17-19-34/h9-15,20,22H,6-8,16-19,21H2,1-5H3.
What are the key properties of N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide?
N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide has a molecular weight of 505.68 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 46079410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).