N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C28H27FN4O2 — CID 31340703

IUPACN-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H27FN4O2/c1-19(2)25(31-27(34)23-15-9-10-16-24(23)29)28(35)30-17-21-18-33(22-13-7-4-8-14-22)32-26(21)20-11-5-3-6-12-20/h3-16,18-19,25H,17H2,1-2H3,(H,30,35)(H,31,34)/t25-/m0/s1
InChIKeyONXJIDMPBNPHHD-VWLOTQADSA-N
MW470.55 g/mol
LogP4.75
Rot. Bonds8

About N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 31340703) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID31340703
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC NameN-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H27FN4O2/c1-19(2)25(31-27(34)23-15-9-10-16-24(23)29)28(35)30-17-21-18-33(22-13-7-4-8-14-22)32-26(21)20-11-5-3-6-12-20/h3-16,18-19,25H,17H2,1-2H3,(H,30,35)(H,31,34)/t25-/m0/s1
InChIKeyONXJIDMPBNPHHD-VWLOTQADSA-N
XLogP4.75
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide with MolForge

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Related Compounds

2-fluoro-N-[1-[[2-(methoxymethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 134023150
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 19580710
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide
CID 19262748
2-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-methylbutanamide
CID 24610533
N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 27840996
2-fluoro-N-[1-[(3-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46447828
2-fluoro-N-[3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51237886
N-(3-hydroxybutyl)-1,3-diphenylpyrazole-4-carboxamide
CID 111429323
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 9227685
N-[1-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55587983

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 31340703) is N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is ONXJIDMPBNPHHD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-19(2)25(31-27(34)23-15-9-10-16-24(23)29)28(35)30-17-21-18-33(22-13-7-4-8-14-22)32-26(21)20-11-5-3-6-12-20/h3-16,18-19,25H,17H2,1-2H3,(H,30,35)(H,31,34)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 470.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 31340703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).