(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide

C18H23FN4O2 — CID 97329159

IUPAC(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
SMILESCc1n[nH]c(C)c1[C@@H](C)CC(=O)N(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H23FN4O2/c1-11(18-12(2)21-22-13(18)3)8-17(25)23(4)10-16(24)20-15-7-5-6-14(19)9-15/h5-7,9,11H,8,10H2,1-4H3,(H,20,24)(H,21,22)/t11-/m0/s1
InChIKeyUVSOATJQGVMDSD-NSHDSACASA-N
MW346.41 g/mol
LogP2.76
Rot. Bonds6

About (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide

(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide (PubChem CID 97329159) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
PubChem CID97329159
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
SMILESCc1n[nH]c(C)c1[C@@H](C)CC(=O)N(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H23FN4O2/c1-11(18-12(2)21-22-13(18)3)8-17(25)23(4)10-16(24)20-15-7-5-6-14(19)9-15/h5-7,9,11H,8,10H2,1-4H3,(H,20,24)(H,21,22)/t11-/m0/s1
InChIKeyUVSOATJQGVMDSD-NSHDSACASA-N
XLogP2.76
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 119683514
(3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]butanamide
CID 97099240
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-4-oxopentanamide
CID 9439621
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 17393016
N-(3-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582601
N-(3-fluorophenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]acetamide
CID 8846327
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9049384
3,5-difluoro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 9439130
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3-dimethylbenzamide
CID 7936791
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772
N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8846623

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide?
The IUPAC name of (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide (CID 97329159) is (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide.
What is the SMILES notation for (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide?
The canonical SMILES for (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide is Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N(C)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide?
The InChIKey is UVSOATJQGVMDSD-NSHDSACASA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-11(18-12(2)21-22-13(18)3)8-17(25)23(4)10-16(24)20-15-7-5-6-14(19)9-15/h5-7,9,11H,8,10H2,1-4H3,(H,20,24)(H,21,22)/t11-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide?
(3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide has a molecular weight of 346.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide is sourced from PubChem (CID 97329159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).