3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide

C21H24F2N4OS — CID 91187824

IUPAC3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCCCc1[nH]ncc1-c1c(C)sc(C(N)=O)c1[C@@H](CN)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N4OS/c1-3-4-17-14(10-26-27-17)18-11(2)29-20(21(25)28)19(18)13(9-24)7-12-5-6-15(22)16(23)8-12/h5-6,8,10,13H,3-4,7,9,24H2,1-2H3,(H2,25,28)(H,26,27)/t13-/m1/s1
InChIKeyLKQNJZPMFAUUSD-CYBMUJFWSA-N
MW418.51 g/mol
LogP4.06
Rot. Bonds8

About 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide

3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 91187824) has the molecular formula C21H24F2N4OS and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID91187824
Molecular FormulaC21H24F2N4OS
Molecular Weight418.51 g/mol
Exact Mass418.16
IUPAC Name3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCCCc1[nH]ncc1-c1c(C)sc(C(N)=O)c1[C@@H](CN)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N4OS/c1-3-4-17-14(10-26-27-17)18-11(2)29-20(21(25)28)19(18)13(9-24)7-12-5-6-15(22)16(23)8-12/h5-6,8,10,13H,3-4,7,9,24H2,1-2H3,(H2,25,28)(H,26,27)/t13-/m1/s1
InChIKeyLKQNJZPMFAUUSD-CYBMUJFWSA-N
XLogP4.06
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869040
3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide
CID 91233450
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869043
3-(3,4-difluorophenyl)-2-(4-methylphenyl)propan-1-amine
CID 82929801
3-(3,4-difluorophenyl)-2-(4-fluorophenyl)propan-1-amine
CID 82930179
4-amino-N-[(3,4-difluorophenyl)methyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 62076796
2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide
CID 62081171
2-fluoro-4-propylbenzamide
CID 175786906
1,2-difluoro-4-propylbenzene;methane
CID 160697343
3-(3,4-difluorophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)propanamide
CID 115692372
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869115
[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
CID 20769065

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 91187824) is 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is CCCc1[nH]ncc1-c1c(C)sc(C(N)=O)c1[C@@H](CN)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is LKQNJZPMFAUUSD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24F2N4OS/c1-3-4-17-14(10-26-27-17)18-11(2)29-20(21(25)28)19(18)13(9-24)7-12-5-6-15(22)16(23)8-12/h5-6,8,10,13H,3-4,7,9,24H2,1-2H3,(H2,25,28)(H,26,27)/t13-/m1/s1.
What are the key properties of 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?
3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91187824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).