(3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one

C20H20F3N3O2 — CID 58201530

IUPAC(3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCn1nccc1-c1ccc(C(=O)C[C@H](CN)Cc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C20H20F3N3O2/c1-26-16(8-9-25-26)18-6-7-19(28-18)17(27)11-13(12-24)10-14-4-2-3-5-15(14)20(21,22)23/h2-9,13H,10-12,24H2,1H3/t13-/m1/s1
InChIKeyIGEYBMGUBTWZNY-CYBMUJFWSA-N
MW391.39 g/mol
LogP4.09
Rot. Bonds7

About (3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one

(3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 58201530) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is (3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID58201530
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name(3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCn1nccc1-c1ccc(C(=O)C[C@H](CN)Cc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C20H20F3N3O2/c1-26-16(8-9-25-26)18-6-7-19(28-18)17(27)11-13(12-24)10-14-4-2-3-5-15(14)20(21,22)23/h2-9,13H,10-12,24H2,1H3/t13-/m1/s1
InChIKeyIGEYBMGUBTWZNY-CYBMUJFWSA-N
XLogP4.09
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(2-methylpyrazol-3-yl)furan-3-carboxamide
CID 24997112
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 74382819
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 24997128
(3R)-3-(aminomethyl)-1-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-(3,4-difluorophenyl)butan-1-one
CID 58201451
2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione
CID 152513946
1-[2-(trifluoromethyl)phenyl]butane-2,3-diol
CID 175401448
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69270720
3-(aminomethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 81079708
N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide
CID 160905490
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 59355011
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 24994372
4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid
CID 171393077

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of (3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one (CID 58201530) is (3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for (3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for (3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one is Cn1nccc1-c1ccc(C(=O)C[C@H](CN)Cc2ccccc2C(F)(F)F)o1.
What is the InChIKey of (3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is IGEYBMGUBTWZNY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-26-16(8-9-25-26)18-6-7-19(28-18)17(27)11-13(12-24)10-14-4-2-3-5-15(14)20(21,22)23/h2-9,13H,10-12,24H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one?
(3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 391.39 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 58201530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).