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

C20H20ClF3N4OS — CID 90876704

IUPAC3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
SMILESCc1c(-c2c(Cl)cnn2C)sc(C(N)=O)c1[C@@H](CN)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H20ClF3N4OS/c1-10-15(12(8-25)7-11-5-3-4-6-13(11)20(22,23)24)18(19(26)29)30-17(10)16-14(21)9-27-28(16)2/h3-6,9,12H,7-8,25H2,1-2H3,(H2,26,29)/t12-/m1/s1
InChIKeyYQZUZIXPBVBKFR-GFCCVEGCSA-N
MW456.92 g/mol
LogP4.51
Rot. Bonds6

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

3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide (PubChem CID 90876704) has the molecular formula C20H20ClF3N4OS and a molecular weight of 456.92 g/mol. Its IUPAC name is 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
PubChem CID90876704
Molecular FormulaC20H20ClF3N4OS
Molecular Weight456.92 g/mol
Exact Mass456.10
IUPAC Name3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
SMILESCc1c(-c2c(Cl)cnn2C)sc(C(N)=O)c1[C@@H](CN)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H20ClF3N4OS/c1-10-15(12(8-25)7-11-5-3-4-6-13(11)20(22,23)24)18(19(26)29)30-17(10)16-14(21)9-27-28(16)2/h3-6,9,12H,7-8,25H2,1-2H3,(H2,26,29)/t12-/m1/s1
InChIKeyYQZUZIXPBVBKFR-GFCCVEGCSA-N
XLogP4.51
TPSA86.93 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 ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(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 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide (CID 90876704) is 3-[(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 3-[(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 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide is Cc1c(-c2c(Cl)cnn2C)sc(C(N)=O)c1[C@@H](CN)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide?
The InChIKey is YQZUZIXPBVBKFR-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20ClF3N4OS/c1-10-15(12(8-25)7-11-5-3-4-6-13(11)20(22,23)24)18(19(26)29)30-17(10)16-14(21)9-27-28(16)2/h3-6,9,12H,7-8,25H2,1-2H3,(H2,26,29)/t12-/m1/s1.
What are the key properties of 3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide?
3-[(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 4.51, 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-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 90876704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).