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

C19H17BrClF3N4OS — CID 91553755

IUPAC3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide
SMILESCn1ncc(Br)c1-c1c(Cl)sc(C(N)=O)c1[C@@H](CN)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17BrClF3N4OS/c1-28-15(12(20)8-27-28)14-13(16(18(26)29)30-17(14)21)10(7-25)5-9-3-2-4-11(6-9)19(22,23)24/h2-4,6,8,10H,5,7,25H2,1H3,(H2,26,29)/t10-/m1/s1
InChIKeyNDFQLOFNIQWYQK-SNVBAGLBSA-N
MW521.79 g/mol
LogP4.97
Rot. Bonds6

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

3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide (PubChem CID 91553755) has the molecular formula C19H17BrClF3N4OS and a molecular weight of 521.79 g/mol. Its IUPAC name is 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide
PubChem CID91553755
Molecular FormulaC19H17BrClF3N4OS
Molecular Weight521.79 g/mol
Exact Mass519.99
IUPAC Name3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide
SMILESCn1ncc(Br)c1-c1c(Cl)sc(C(N)=O)c1[C@@H](CN)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17BrClF3N4OS/c1-28-15(12(20)8-27-28)14-13(16(18(26)29)30-17(14)21)10(7-25)5-9-3-2-4-11(6-9)19(22,23)24/h2-4,6,8,10H,5,7,25H2,1H3,(H2,26,29)/t10-/m1/s1
InChIKeyNDFQLOFNIQWYQK-SNVBAGLBSA-N
XLogP4.97
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.79
LogP ≤ 54.97
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-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 91225479
3-[2-amino-1-(4-fluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 90791195
1-(4-bromo-1-methylpyrazol-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 114644162
3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
CID 90876704
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
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
4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one
CID 161460180
N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836591
N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride
CID 141331525
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
1-(4-chloro-1-ethylpyrazol-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 114644158

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide?
The IUPAC name of 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide (CID 91553755) is 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide?
The canonical SMILES for 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide is Cn1ncc(Br)c1-c1c(Cl)sc(C(N)=O)c1[C@@H](CN)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide?
The InChIKey is NDFQLOFNIQWYQK-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H17BrClF3N4OS/c1-28-15(12(20)8-27-28)14-13(16(18(26)29)30-17(14)21)10(7-25)5-9-3-2-4-11(6-9)19(22,23)24/h2-4,6,8,10H,5,7,25H2,1H3,(H2,26,29)/t10-/m1/s1.
What are the key properties of 3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide?
3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide has a molecular weight of 521.79 g/mol, XLogP of 4.97, 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-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 91553755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).