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

C20H20BrF3N4OS — CID 24996913

IUPACN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCCn1ncc(Br)c1-c1csc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H20BrF3N4OS/c1-2-28-18(16(21)10-26-28)13-8-17(30-11-13)19(29)27-14(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10-11,14H,2,7,9,25H2,1H3,(H,27,29)/t14-/m0/s1
InChIKeyABDGJOFTMHGTIU-AWEZNQCLSA-N
MW501.37 g/mol
LogP4.71
Rot. Bonds7

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

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide (PubChem CID 24996913) has the molecular formula C20H20BrF3N4OS and a molecular weight of 501.37 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide
PubChem CID24996913
Molecular FormulaC20H20BrF3N4OS
Molecular Weight501.37 g/mol
Exact Mass500.05
IUPAC NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCCn1ncc(Br)c1-c1csc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H20BrF3N4OS/c1-2-28-18(16(21)10-26-28)13-8-17(30-11-13)19(29)27-14(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10-11,14H,2,7,9,25H2,1H3,(H,27,29)/t14-/m0/s1
InChIKeyABDGJOFTMHGTIU-AWEZNQCLSA-N
XLogP4.71
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 54.71
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-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide (CID 24996913) is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide is CCn1ncc(Br)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-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide?
The InChIKey is ABDGJOFTMHGTIU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20BrF3N4OS/c1-2-28-18(16(21)10-26-28)13-8-17(30-11-13)19(29)27-14(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10-11,14H,2,7,9,25H2,1H3,(H,27,29)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide has a molecular weight of 501.37 g/mol, XLogP of 4.71, 7 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-bromo-1-ethylpyrazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24996913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).