3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide

C19H18BrF3N4OS — CID 91225479

IUPAC3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
SMILESCn1nccc1-c1sc(C(N)=O)c([C@@H](CN)Cc2cccc(C(F)(F)F)c2)c1Br
InChIInChI=1S/C19H18BrF3N4OS/c1-27-13(5-6-26-27)16-15(20)14(17(29-16)18(25)28)11(9-24)7-10-3-2-4-12(8-10)19(21,22)23/h2-6,8,11H,7,9,24H2,1H3,(H2,25,28)/t11-/m1/s1
InChIKeyASJOLJCRLKHOOC-LLVKDONJSA-N
MW487.35 g/mol
LogP4.31
Rot. Bonds6

About 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide

3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide (PubChem CID 91225479) has the molecular formula C19H18BrF3N4OS and a molecular weight of 487.35 g/mol. Its IUPAC name is 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
PubChem CID91225479
Molecular FormulaC19H18BrF3N4OS
Molecular Weight487.35 g/mol
Exact Mass486.03
IUPAC Name3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
SMILESCn1nccc1-c1sc(C(N)=O)c([C@@H](CN)Cc2cccc(C(F)(F)F)c2)c1Br
InChIInChI=1S/C19H18BrF3N4OS/c1-27-13(5-6-26-27)16-15(20)14(17(29-16)18(25)28)11(9-24)7-10-3-2-4-12(8-10)19(21,22)23/h2-6,8,11H,7,9,24H2,1H3,(H2,25,28)/t11-/m1/s1
InChIKeyASJOLJCRLKHOOC-LLVKDONJSA-N
XLogP4.31
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide
CID 91553755
3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 91216799
N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-3-chloro-4-(2-methylpyrazol-3-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 90230270
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
N-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 122274272
3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
CID 90876704
1-(4-bromo-1-methylpyrazol-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 114644162
N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24994688
2-(1-methylbenzimidazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 83976141
2-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 79422492
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide (CID 91225479) is 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide is Cn1nccc1-c1sc(C(N)=O)c([C@@H](CN)Cc2cccc(C(F)(F)F)c2)c1Br.
What is the InChIKey of 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The InChIKey is ASJOLJCRLKHOOC-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18BrF3N4OS/c1-27-13(5-6-26-27)16-15(20)14(17(29-16)18(25)28)11(9-24)7-10-3-2-4-12(8-10)19(21,22)23/h2-6,8,11H,7,9,24H2,1H3,(H2,25,28)/t11-/m1/s1.
What are the key properties of 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide has a molecular weight of 487.35 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91225479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).