N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide

C26H40FN5O — CID 93008899

IUPACN-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)C(C)(C)C
InChIInChI=1S/C26H40FN5O/c1-8-19(3)31(25(33)26(5,6)7)18-23-20(4)28-32(22-12-10-11-21(27)17-22)24(23)30-15-13-29(9-2)14-16-30/h10-12,17,19H,8-9,13-16,18H2,1-7H3/t19-/m0/s1
InChIKeySRLXFRGAYMTPGE-IBGZPJMESA-N
MW457.64 g/mol
LogP4.63
Rot. Bonds7

About N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide

N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 93008899) has the molecular formula C26H40FN5O and a molecular weight of 457.64 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
PubChem CID93008899
Molecular FormulaC26H40FN5O
Molecular Weight457.64 g/mol
Exact Mass457.32
IUPAC NameN-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)C(C)(C)C
InChIInChI=1S/C26H40FN5O/c1-8-19(3)31(25(33)26(5,6)7)18-23-20(4)28-32(22-12-10-11-21(27)17-22)24(23)30-15-13-29(9-2)14-16-30/h10-12,17,19H,8-9,13-16,18H2,1-7H3/t19-/m0/s1
InChIKeySRLXFRGAYMTPGE-IBGZPJMESA-N
XLogP4.63
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide
CID 46079410
3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876686
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-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876685
3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
CID 46080806
2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide
CID 46080700
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
3-cyclopentyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46078967
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42877042
N-[(2R)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
CID 93009189

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide (CID 93008899) is N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide is CC[C@H](C)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)C(C)(C)C.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is SRLXFRGAYMTPGE-IBGZPJMESA-N. The full InChI is InChI=1S/C26H40FN5O/c1-8-19(3)31(25(33)26(5,6)7)18-23-20(4)28-32(22-12-10-11-21(27)17-22)24(23)30-15-13-29(9-2)14-16-30/h10-12,17,19H,8-9,13-16,18H2,1-7H3/t19-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide?
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 457.64 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 93008899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).