2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid

C23H24F6N6O3 — CID 167832829

IUPAC2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESNC(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)Nc1cnc(C2CCCCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F3N6O.C2HF3O2/c22-21(23,24)20(29-30-20)15-8-6-13(7-9-15)10-17(25)19(31)28-16-11-26-18(27-12-16)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h6-9,11-12,14,17H,1-5,10,25H2,(H,28,31);(H,6,7)
InChIKeySWWDJKNMYSSUHJ-UHFFFAOYSA-N
MW546.47 g/mol
LogP4.85
Rot. Bonds6

About 2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid

2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 167832829) has the molecular formula C23H24F6N6O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is 2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID167832829
Molecular FormulaC23H24F6N6O3
Molecular Weight546.47 g/mol
Exact Mass546.18
IUPAC Name2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESNC(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)Nc1cnc(C2CCCCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F3N6O.C2HF3O2/c22-21(23,24)20(29-30-20)15-8-6-13(7-9-15)10-17(25)19(31)28-16-11-26-18(27-12-16)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h6-9,11-12,14,17H,1-5,10,25H2,(H,28,31);(H,6,7)
InChIKeySWWDJKNMYSSUHJ-UHFFFAOYSA-N
XLogP4.85
TPSA142.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid 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-cyclohexyl-N-(2-cyclopentylpyrimidin-5-yl)-2-fluoropropanamide
CID 166326791
3-[[[2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoyl]amino]methyl]benzamide
CID 167823350
(2S)-2-amino-N-(6-fluoro-3-pyridinyl)-3-phenylpropanamide
CID 103794914
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119264304
(2S)-2-amino-3-(4-cyclopentylphenyl)propanoic acid
CID 68534657
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119264303
(3R)-3-amino-4-phenyl-N-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanamide
CID 167758030
2-amino-N-cycloheptyl-3-(4-hydroxyphenyl)propanamide
CID 76892756
(2S)-2-amino-N-cyclohexyl-3-(4-hydroxyphenyl)propanamide
CID 61148836
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]cyclopropanecarboxamide
CID 119276864
N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 119282883
N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride
CID 119282882

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 167832829) is 2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid is NC(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)Nc1cnc(C2CCCCC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is SWWDJKNMYSSUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O.C2HF3O2/c22-21(23,24)20(29-30-20)15-8-6-13(7-9-15)10-17(25)19(31)28-16-11-26-18(27-12-16)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h6-9,11-12,14,17H,1-5,10,25H2,(H,28,31);(H,6,7).
What are the key properties of 2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.47 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-cyclohexylpyrimidin-5-yl)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167832829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).