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

C19H18F4N4OS — CID 24994372

IUPACN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCn1ncc(F)c1-c1csc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C19H18F4N4OS/c1-27-17(15(20)9-25-27)12-7-16(29-10-12)18(28)26-13(8-24)6-11-4-2-3-5-14(11)19(21,22)23/h2-5,7,9-10,13H,6,8,24H2,1H3,(H,26,28)/t13-/m0/s1
InChIKeyGMFXXAJUXFFXTF-ZDUSSCGKSA-N
MW426.44 g/mol
LogP3.61
Rot. Bonds6

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

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide (PubChem CID 24994372) has the molecular formula C19H18F4N4OS and a molecular weight of 426.44 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
PubChem CID24994372
Molecular FormulaC19H18F4N4OS
Molecular Weight426.44 g/mol
Exact Mass426.11
IUPAC NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCn1ncc(F)c1-c1csc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C19H18F4N4OS/c1-27-17(15(20)9-25-27)12-7-16(29-10-12)18(28)26-13(8-24)6-11-4-2-3-5-14(11)19(21,22)23/h2-5,7,9-10,13H,6,8,24H2,1H3,(H,26,28)/t13-/m0/s1
InChIKeyGMFXXAJUXFFXTF-ZDUSSCGKSA-N
XLogP3.61
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
CID 74382161
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-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide
CID 24996913
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
CID 24994072
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-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide
CID 74381648
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]-5-(2-methylpyrazol-3-yl)furan-3-carboxamide
CID 24997112
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 74382819
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-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 76576476

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide (CID 24994372) is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide is Cn1ncc(F)c1-c1csc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The InChIKey is GMFXXAJUXFFXTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18F4N4OS/c1-27-17(15(20)9-25-27)12-7-16(29-10-12)18(28)26-13(8-24)6-11-4-2-3-5-14(11)19(21,22)23/h2-5,7,9-10,13H,6,8,24H2,1H3,(H,26,28)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 3.61, 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]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24994372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).