[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C23H23F4N5O3S — CID 171924824

IUPAC[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(C(=O)N2[C@H](CN)C[C@@H]3C[C@@H]32)c(-c2cccc(F)c2)s1.Cn1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C17H18FN3OS.C6H5F3N2O2/c1-9-20-15(16(23-9)10-3-2-4-12(18)5-10)17(22)21-13(8-19)6-11-7-14(11)21;1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2-5,11,13-14H,6-8,19H2,1H3;2H,1H3,(H,12,13)/t11-,13+,14+;/m1./s1
InChIKeyKEIWSXOLADPUQU-OQNHHKPVSA-N
MW525.53 g/mol
LogP3.96
Rot. Bonds4

About [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 171924824) has the molecular formula C23H23F4N5O3S and a molecular weight of 525.53 g/mol. Its IUPAC name is [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID171924824
Molecular FormulaC23H23F4N5O3S
Molecular Weight525.53 g/mol
Exact Mass525.15
IUPAC Name[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(C(=O)N2[C@H](CN)C[C@@H]3C[C@@H]32)c(-c2cccc(F)c2)s1.Cn1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C17H18FN3OS.C6H5F3N2O2/c1-9-20-15(16(23-9)10-3-2-4-12(18)5-10)17(22)21-13(8-19)6-11-7-14(11)21;1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2-5,11,13-14H,6-8,19H2,1H3;2H,1H3,(H,12,13)/t11-,13+,14+;/m1./s1
InChIKeyKEIWSXOLADPUQU-OQNHHKPVSA-N
XLogP3.96
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Related Compounds

[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67081101
N-[[(3S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 24989837
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67081765
[2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
CID 162622590
N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 67081374
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 68632496
N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
CID 67081607
5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide
CID 67081534
[(2S,3aS,6aS)-2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 68565508
2-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 150137862
2-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide
CID 159664938
4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide
CID 152633609

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 171924824) is [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1nc(C(=O)N2[C@H](CN)C[C@@H]3C[C@@H]32)c(-c2cccc(F)c2)s1.Cn1ncc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is KEIWSXOLADPUQU-OQNHHKPVSA-N. The full InChI is InChI=1S/C17H18FN3OS.C6H5F3N2O2/c1-9-20-15(16(23-9)10-3-2-4-12(18)5-10)17(22)21-13(8-19)6-11-7-14(11)21;1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2-5,11,13-14H,6-8,19H2,1H3;2H,1H3,(H,12,13)/t11-,13+,14+;/m1./s1.
What are the key properties of [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 525.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 171924824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).