[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone

C17H20ClFN4O — CID 138057097

IUPAC[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1ncc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3F)C2)c1Cl
InChIInChI=1S/C17H20ClFN4O/c1-10(2)23-16(18)12(7-21-23)17(24)22-8-13(15(20)9-22)11-5-3-4-6-14(11)19/h3-7,10,13,15H,8-9,20H2,1-2H3/t13-,15+/m0/s1
InChIKeyBWFRNVKLPMVIOK-DZGCQCFKSA-N
MW350.83 g/mol
LogP2.82
Rot. Bonds3

About [(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone

[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 138057097) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID138057097
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone
SMILESCC(C)n1ncc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3F)C2)c1Cl
InChIInChI=1S/C17H20ClFN4O/c1-10(2)23-16(18)12(7-21-23)17(24)22-8-13(15(20)9-22)11-5-3-4-6-14(11)19/h3-7,10,13,15H,8-9,20H2,1-2H3/t13-,15+/m0/s1
InChIKeyBWFRNVKLPMVIOK-DZGCQCFKSA-N
XLogP2.82
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 167781575
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one
CID 138057098
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 120748806
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120749355
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 120746297
propyl (3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 166305226
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120748171
(3-aminoazetidin-1-yl)-(2-fluorophenyl)methanone
CID 63755092
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436
[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 133126047
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 120746177

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone (CID 138057097) is [(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone is CC(C)n1ncc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3F)C2)c1Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is BWFRNVKLPMVIOK-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-10(2)23-16(18)12(7-21-23)17(24)22-8-13(15(20)9-22)11-5-3-4-6-14(11)19/h3-7,10,13,15H,8-9,20H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone?
[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 350.83 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-(5-chloro-1-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 138057097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).