N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

C26H24F4N6O2 — CID 162385610

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cnc(C(F)(F)F)nc1N1CC(c2ccccc2)C(c2ccc(F)cc2)=N1)C(N)=O
InChIInChI=1S/C26H24F4N6O2/c1-14(2)20(22(31)37)33-24(38)18-12-32-25(26(28,29)30)34-23(18)36-13-19(15-6-4-3-5-7-15)21(35-36)16-8-10-17(27)11-9-16/h3-12,14,19-20H,13H2,1-2H3,(H2,31,37)(H,33,38)/t19?,20-/m0/s1
InChIKeyLTOXSYUCKCOBCV-ANYOKISRSA-N
MW528.51 g/mol
LogP3.88
Rot. Bonds7

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 162385610) has the molecular formula C26H24F4N6O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID162385610
Molecular FormulaC26H24F4N6O2
Molecular Weight528.51 g/mol
Exact Mass528.19
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cnc(C(F)(F)F)nc1N1CC(c2ccccc2)C(c2ccc(F)cc2)=N1)C(N)=O
InChIInChI=1S/C26H24F4N6O2/c1-14(2)20(22(31)37)33-24(38)18-12-32-25(26(28,29)30)34-23(18)36-13-19(15-6-4-3-5-7-15)21(35-36)16-8-10-17(27)11-9-16/h3-12,14,19-20H,13H2,1-2H3,(H2,31,37)(H,33,38)/t19?,20-/m0/s1
InChIKeyLTOXSYUCKCOBCV-ANYOKISRSA-N
XLogP3.88
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide with MolForge

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Related Compounds

methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162385658
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162385568
4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 162533007
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162533005
methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162533012
methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate
CID 162385575
ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 162385533
2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide
CID 156847600
(2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide
CID 90078975
5-(4-anilinophenyl)-N-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 14256918
5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide
CID 18987687
6-(4-fluorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 134116944

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 162385610) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is CC(C)[C@H](NC(=O)c1cnc(C(F)(F)F)nc1N1CC(c2ccccc2)C(c2ccc(F)cc2)=N1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is LTOXSYUCKCOBCV-ANYOKISRSA-N. The full InChI is InChI=1S/C26H24F4N6O2/c1-14(2)20(22(31)37)33-24(38)18-12-32-25(26(28,29)30)34-23(18)36-13-19(15-6-4-3-5-7-15)21(35-36)16-8-10-17(27)11-9-16/h3-12,14,19-20H,13H2,1-2H3,(H2,31,37)(H,33,38)/t19?,20-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 528.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 162385610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).