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

C20H21F3N4O2S — CID 91141145

IUPAC3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
SMILESCOc1sc(C(N)=O)c([C@@H](CN)Cc2ccccc2C(F)(F)F)c1-c1ccnn1C
InChIInChI=1S/C20H21F3N4O2S/c1-27-14(7-8-26-27)16-15(17(18(25)28)30-19(16)29-2)12(10-24)9-11-5-3-4-6-13(11)20(21,22)23/h3-8,12H,9-10,24H2,1-2H3,(H2,25,28)/t12-/m1/s1
InChIKeyNSVPWQCHMCUEFO-GFCCVEGCSA-N
MW438.48 g/mol
LogP3.56
Rot. Bonds7

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

3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide (PubChem CID 91141145) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
PubChem CID91141145
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
SMILESCOc1sc(C(N)=O)c([C@@H](CN)Cc2ccccc2C(F)(F)F)c1-c1ccnn1C
InChIInChI=1S/C20H21F3N4O2S/c1-27-14(7-8-26-27)16-15(17(18(25)28)30-19(16)29-2)12(10-24)9-11-5-3-4-6-13(11)20(21,22)23/h3-8,12H,9-10,24H2,1-2H3,(H2,25,28)/t12-/m1/s1
InChIKeyNSVPWQCHMCUEFO-GFCCVEGCSA-N
XLogP3.56
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-(2-(4-methoxybenzylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 44418169
1-Methyl-8-[4-(trifluoromethyl)phenoxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
CID 10222168
1-Methyl-8-[4-(trifluoromethoxy)phenoxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
CID 17850390
8-(2,3-Dimethylphenoxy)-1-(2,2,2-trifluoroethyl)-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
CID 17850399
8-(4-fluorophenoxy)-1-methyl-4,5-dihydro-1H-thieno[3,4-g]indazole-6-carboxamide
CID 17850403
N-[(4-methoxyphenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
CID 23628095
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-2-methylpyrazol-3-yl)-5-methoxythiophene-2-carboxamide
CID 57826415
N-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-2-methylpyrazol-3-yl)-5-methoxythiophene-2-carboxamide
CID 57826588
N-((1S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}ethyl)-5-(methyloxy)-4-(1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide
CID 57826604
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 57826628
N-hydroxy-5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 58657268
1-Methyl-8-[3-(trifluoromethyl)phenoxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
CID 59089080

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide (CID 91141145) is 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide is COc1sc(C(N)=O)c([C@@H](CN)Cc2ccccc2C(F)(F)F)c1-c1ccnn1C.
What is the InChIKey of 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The InChIKey is NSVPWQCHMCUEFO-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-27-14(7-8-26-27)16-15(17(18(25)28)30-19(16)29-2)12(10-24)9-11-5-3-4-6-13(11)20(21,22)23/h3-8,12H,9-10,24H2,1-2H3,(H2,25,28)/t12-/m1/s1.
What are the key properties of 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91141145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).