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

C20H20ClF3N4OS — CID 24993753

IUPACN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C20H20ClF3N4OS/c1-11-14(18-16(21)10-26-28(18)2)8-17(30-11)19(29)27-13(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10,13H,7,9,25H2,1-2H3,(H,27,29)/t13-/m0/s1
InChIKeyMYHYUFARCZNUAA-ZDUSSCGKSA-N
MW456.92 g/mol
LogP4.43
Rot. Bonds6

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

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide (PubChem CID 24993753) 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]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
PubChem CID24993753
Molecular FormulaC20H20ClF3N4OS
Molecular Weight456.92 g/mol
Exact Mass456.10
IUPAC NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C20H20ClF3N4OS/c1-11-14(18-16(21)10-26-28(18)2)8-17(30-11)19(29)27-13(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10,13H,7,9,25H2,1-2H3,(H,27,29)/t13-/m0/s1
InChIKeyMYHYUFARCZNUAA-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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide (CID 24993753) is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide is Cc1sc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)cc1-c1c(Cl)cnn1C.
What is the InChIKey of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide?
The InChIKey is MYHYUFARCZNUAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClF3N4OS/c1-11-14(18-16(21)10-26-28(18)2)8-17(30-11)19(29)27-13(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10,13H,7,9,25H2,1-2H3,(H,27,29)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide?
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-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]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 24993753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).