[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone

C17H21FN4O — CID 124595459

IUPAC[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCC[C@H]3CN)cc2F)n1
InChIInChI=1S/C17H21FN4O/c1-11-8-12(2)22(20-11)16-6-5-13(9-15(16)18)17(23)21-7-3-4-14(21)10-19/h5-6,8-9,14H,3-4,7,10,19H2,1-2H3/t14-/m0/s1
InChIKeyPGTIFNKHUPINLN-AWEZNQCLSA-N
MW316.38 g/mol
LogP2.19
Rot. Bonds3

About [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone

[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone (PubChem CID 124595459) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
PubChem CID124595459
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCC[C@H]3CN)cc2F)n1
InChIInChI=1S/C17H21FN4O/c1-11-8-12(2)22(20-11)16-6-5-13(9-15(16)18)17(23)21-7-3-4-14(21)10-19/h5-6,8-9,14H,3-4,7,10,19H2,1-2H3/t14-/m0/s1
InChIKeyPGTIFNKHUPINLN-AWEZNQCLSA-N
XLogP2.19
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone with MolForge

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 119634488
1-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]piperidine-2-carboxylic acid
CID 119175856
[4-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 119520955
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone;hydrochloride
CID 119376909
[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434091
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 119664685
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride
CID 119631409
(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid
CID 125153884
3-[2-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119468055
[2-(aminomethyl)pyrrolidin-1-yl]-[3-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]methanone;hydrochloride
CID 119632720
2-[4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholin-2-yl]acetic acid
CID 119247842
[2-(aminomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119468153

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
The IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone (CID 124595459) is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone.
What is the SMILES notation for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
The canonical SMILES for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone is Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@H]3CN)cc2F)n1.
What is the InChIKey of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
The InChIKey is PGTIFNKHUPINLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-11-8-12(2)22(20-11)16-6-5-13(9-15(16)18)17(23)21-7-3-4-14(21)10-19/h5-6,8-9,14H,3-4,7,10,19H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone has a molecular weight of 316.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone is sourced from PubChem (CID 124595459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).