N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide

C20H20ClF3N4OS — CID 24994072

IUPACN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1-c1c(Cl)cnn1C
InChIInChI=1S/C20H20ClF3N4OS/c1-11-7-16(30-18(11)17-15(21)10-26-28(17)2)19(29)27-13(9-25)8-12-5-3-4-6-14(12)20(22,23)24/h3-7,10,13H,8-9,25H2,1-2H3,(H,27,29)/t13-/m0/s1
InChIKeyITPAWJUITIXAIE-ZDUSSCGKSA-N
MW456.92 g/mol
LogP4.43
Rot. Bonds6

About N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide (PubChem CID 24994072) has the molecular formula C20H20ClF3N4OS and a molecular weight of 456.92 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
PubChem CID24994072
Molecular FormulaC20H20ClF3N4OS
Molecular Weight456.92 g/mol
Exact Mass456.10
IUPAC NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1-c1c(Cl)cnn1C
InChIInChI=1S/C20H20ClF3N4OS/c1-11-7-16(30-18(11)17-15(21)10-26-28(17)2)19(29)27-13(9-25)8-12-5-3-4-6-14(12)20(22,23)24/h3-7,10,13H,8-9,25H2,1-2H3,(H,27,29)/t13-/m0/s1
InChIKeyITPAWJUITIXAIE-ZDUSSCGKSA-N
XLogP4.43
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
CID 24993753
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 24996591
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide
CID 74381648
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
CID 74382161
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 76576476
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 24994372
3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
CID 90876704
5-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 76576325
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 24997128
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 59355011
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(2-methylpyrazol-3-yl)furan-3-carboxamide
CID 24997112
N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 122599574

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide (CID 24994072) is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1-c1c(Cl)cnn1C.
What is the InChIKey of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide?
The InChIKey is ITPAWJUITIXAIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClF3N4OS/c1-11-7-16(30-18(11)17-15(21)10-26-28(17)2)19(29)27-13(9-25)8-12-5-3-4-6-14(12)20(22,23)24/h3-7,10,13H,8-9,25H2,1-2H3,(H,27,29)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide?
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide has a molecular weight of 456.92 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 24994072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).