N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide

C20H26F2N4O2 — CID 125181307

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1CCCCCF)C(N)=O
InChIInChI=1S/C20H26F2N4O2/c1-13(2)18(19(23)27)24-20(28)17-12-16(14-6-8-15(22)9-7-14)25-26(17)11-5-3-4-10-21/h6-9,12-13,18H,3-5,10-11H2,1-2H3,(H2,23,27)(H,24,28)/t18-/m0/s1
InChIKeyJPKXVUNTSWGYKJ-SFHVURJKSA-N
MW392.45 g/mol
LogP3.07
Rot. Bonds10

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide (PubChem CID 125181307) has the molecular formula C20H26F2N4O2 and a molecular weight of 392.45 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide
PubChem CID125181307
Molecular FormulaC20H26F2N4O2
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1CCCCCF)C(N)=O
InChIInChI=1S/C20H26F2N4O2/c1-13(2)18(19(23)27)24-20(28)17-12-16(14-6-8-15(22)9-7-14)25-26(17)11-5-3-4-10-21/h6-9,12-13,18H,3-5,10-11H2,1-2H3,(H2,23,27)(H,24,28)/t18-/m0/s1
InChIKeyJPKXVUNTSWGYKJ-SFHVURJKSA-N
XLogP3.07
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Adb-butinaca
CID 155907792
AB-Chminaca
CID 44206133
Amb-fubinaca
CID 119026173
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
methyl (1-(5-fluoropentyl)-1H-indazole-3-carbonyl)valinate
CID 119025812
Adb-fubinaca
CID 58124399
App-butinaca
CID 154735174
N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86280478
Adb-chminaca
CID 68894304

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide (CID 125181307) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide is CC(C)[C@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1CCCCCF)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The InChIKey is JPKXVUNTSWGYKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26F2N4O2/c1-13(2)18(19(23)27)24-20(28)17-12-16(14-6-8-15(22)9-7-14)25-26(17)11-5-3-4-10-21/h6-9,12-13,18H,3-5,10-11H2,1-2H3,(H2,23,27)(H,24,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide has a molecular weight of 392.45 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 125181307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).