N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide

C20H22F2N4OS — CID 46869187

IUPACN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide
SMILESCCc1[nH]ncc1-c1sc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C20H22F2N4OS/c1-3-17-14(10-24-26-17)19-11(2)6-18(28-19)20(27)25-13(9-23)7-12-4-5-15(21)16(22)8-12/h4-6,8,10,13H,3,7,9,23H2,1-2H3,(H,24,26)(H,25,27)/t13-/m0/s1
InChIKeyJHEVPQZJEOUZJU-ZDUSSCGKSA-N
MW404.49 g/mol
LogP3.59
Rot. Bonds7

About N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide (PubChem CID 46869187) has the molecular formula C20H22F2N4OS and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide
PubChem CID46869187
Molecular FormulaC20H22F2N4OS
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide
SMILESCCc1[nH]ncc1-c1sc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C20H22F2N4OS/c1-3-17-14(10-24-26-17)19-11(2)6-18(28-19)20(27)25-13(9-23)7-12-4-5-15(21)16(22)8-12/h4-6,8,10,13H,3,7,9,23H2,1-2H3,(H,24,26)(H,25,27)/t13-/m0/s1
InChIKeyJHEVPQZJEOUZJU-ZDUSSCGKSA-N
XLogP3.59
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide (CID 46869187) is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide is CCc1[nH]ncc1-c1sc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)cc1C.
What is the InChIKey of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide?
The InChIKey is JHEVPQZJEOUZJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F2N4OS/c1-3-17-14(10-24-26-17)19-11(2)6-18(28-19)20(27)25-13(9-23)7-12-4-5-15(21)16(22)8-12/h4-6,8,10,13H,3,7,9,23H2,1-2H3,(H,24,26)(H,25,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide?
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-(5-ethyl-1H-pyrazol-4-yl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 46869187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).