[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone

C22H24FN5O — CID 120746177

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
SMILESCC(C)c1nc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)nn1-c1ccccc1F
InChIInChI=1S/C22H24FN5O/c1-14(2)21-25-20(26-28(21)19-11-7-6-10-17(19)23)22(29)27-12-16(18(24)13-27)15-8-4-3-5-9-15/h3-11,14,16,18H,12-13,24H2,1-2H3/t16-,18+/m0/s1
InChIKeyTUZAXHNWGYVTNQ-FUHWJXTLSA-N
MW393.47 g/mol
LogP3.10
Rot. Bonds4

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone (PubChem CID 120746177) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
PubChem CID120746177
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
SMILESCC(C)c1nc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)nn1-c1ccccc1F
InChIInChI=1S/C22H24FN5O/c1-14(2)21-25-20(26-28(21)19-11-7-6-10-17(19)23)22(29)27-12-16(18(24)13-27)15-8-4-3-5-9-15/h3-11,14,16,18H,12-13,24H2,1-2H3/t16-,18+/m0/s1
InChIKeyTUZAXHNWGYVTNQ-FUHWJXTLSA-N
XLogP3.10
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118140
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545347
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397376
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119633234
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 120747193
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 120750144
1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354371
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119375282
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 120746178
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120749355
1-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 110000868

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone (CID 120746177) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone is CC(C)c1nc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)nn1-c1ccccc1F.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
The InChIKey is TUZAXHNWGYVTNQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-14(2)21-25-20(26-28(21)19-11-7-6-10-17(19)23)22(29)27-12-16(18(24)13-27)15-8-4-3-5-9-15/h3-11,14,16,18H,12-13,24H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone has a molecular weight of 393.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 120746177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).