methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate

C14H15BrF3N5O3 — CID 166372538

IUPACmethyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C14H15BrF3N5O3/c1-7-11(15)12(14(16,17)18)22-23(7)5-10(24)21-9(13(25)26-2)3-8-4-19-6-20-8/h4,6,9H,3,5H2,1-2H3,(H,19,20)(H,21,24)/t9-/m0/s1
InChIKeyKGCKUJFLGCKNBV-VIFPVBQESA-N
MW438.20 g/mol
LogP1.60
Rot. Bonds6

About methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 166372538) has the molecular formula C14H15BrF3N5O3 and a molecular weight of 438.20 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID166372538
Molecular FormulaC14H15BrF3N5O3
Molecular Weight438.20 g/mol
Exact Mass437.03
IUPAC Namemethyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C14H15BrF3N5O3/c1-7-11(15)12(14(16,17)18)22-23(7)5-10(24)21-9(13(25)26-2)3-8-4-19-6-20-8/h4,6,9H,3,5H2,1-2H3,(H,19,20)(H,21,24)/t9-/m0/s1
InChIKeyKGCKUJFLGCKNBV-VIFPVBQESA-N
XLogP1.60
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.20
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 166372538) is methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C.
What is the InChIKey of methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is KGCKUJFLGCKNBV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15BrF3N5O3/c1-7-11(15)12(14(16,17)18)22-23(7)5-10(24)21-9(13(25)26-2)3-8-4-19-6-20-8/h4,6,9H,3,5H2,1-2H3,(H,19,20)(H,21,24)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 438.20 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 166372538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).