3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide

C20H22F2N4O2 — CID 91233450

IUPAC3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide
SMILESCc1cnn(C)c1-c1c(C)oc(C(N)=O)c1[C@@H](CN)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2N4O2/c1-10-9-25-26(3)18(10)16-11(2)28-19(20(24)27)17(16)13(8-23)6-12-4-5-14(21)15(22)7-12/h4-5,7,9,13H,6,8,23H2,1-3H3,(H2,24,27)/t13-/m1/s1
InChIKeyUWEQNXMCDZIYFV-CYBMUJFWSA-N
MW388.42 g/mol
LogP2.96
Rot. Bonds6

About 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide

3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide (PubChem CID 91233450) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide
PubChem CID91233450
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide
SMILESCc1cnn(C)c1-c1c(C)oc(C(N)=O)c1[C@@H](CN)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2N4O2/c1-10-9-25-26(3)18(10)16-11(2)28-19(20(24)27)17(16)13(8-23)6-12-4-5-14(21)15(22)7-12/h4-5,7,9,13H,6,8,23H2,1-3H3,(H2,24,27)/t13-/m1/s1
InChIKeyUWEQNXMCDZIYFV-CYBMUJFWSA-N
XLogP2.96
TPSA100.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
[2-(3,4-difluorophenyl)-1-(1,4-dimethylpyrazol-5-yl)ethyl]hydrazine
CID 112742897
2-(aminomethyl)-3-(3,4-difluorophenyl)-N,N-dimethylpropanamide
CID 55034945
3-(3,4-difluorophenyl)-2-(4-methylphenyl)propan-1-amine
CID 82929801
1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone
CID 82919912
3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophene-2-carboxamide
CID 91553755
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)-5-methylpyrazole-3-carboxamide
CID 58282809
3-(3,4-difluorophenyl)-2-(4-fluorophenyl)propan-1-amine
CID 82930179
2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N,N-dimethylpropanamide
CID 62122108
2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide
CID 62081171
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide
CID 44594792
(2S)-3-(3,4-difluorophenyl)-2-N-[5-methyl-4-(2-methylpyrazol-3-yl)thiophen-2-yl]propane-1,2-diamine
CID 151229752

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide?
The IUPAC name of 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide (CID 91233450) is 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide.
What is the SMILES notation for 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide?
The canonical SMILES for 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide is Cc1cnn(C)c1-c1c(C)oc(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]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide?
The InChIKey is UWEQNXMCDZIYFV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-10-9-25-26(3)18(10)16-11(2)28-19(20(24)27)17(16)13(8-23)6-12-4-5-14(21)15(22)7-12/h4-5,7,9,13H,6,8,23H2,1-3H3,(H2,24,27)/t13-/m1/s1.
What are the key properties of 3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide?
3-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 2.96, 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-(3,4-difluorophenyl)propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-methylfuran-2-carboxamide is sourced from PubChem (CID 91233450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).