[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C17H20FN3O — CID 124613150

IUPAC[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2c[nH]cc2-c2ccc(F)cc2)C1
InChIInChI=1S/C17H20FN3O/c1-19-8-12-6-7-21(11-12)17(22)16-10-20-9-15(16)13-2-4-14(18)5-3-13/h2-5,9-10,12,19-20H,6-8,11H2,1H3/t12-/m0/s1
InChIKeyGFDRIZVCFXRZNQ-LBPRGKRZSA-N
MW301.37 g/mol
LogP2.50
Rot. Bonds4

About [4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124613150) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124613150
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2c[nH]cc2-c2ccc(F)cc2)C1
InChIInChI=1S/C17H20FN3O/c1-19-8-12-6-7-21(11-12)17(22)16-10-20-9-15(16)13-2-4-14(18)5-3-13/h2-5,9-10,12,19-20H,6-8,11H2,1H3/t12-/m0/s1
InChIKeyGFDRIZVCFXRZNQ-LBPRGKRZSA-N
XLogP2.50
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541051
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 124612845
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542164
[4-(4-chlorophenyl)-2-fluorophenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613242
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538326
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone
CID 124590165
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538325
(4-fluorophenyl)-[2-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methanone
CID 124687008
(2-chloro-4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205270
(2-chloro-5-phenylphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613032

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124613150) is [4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@@H]1CCN(C(=O)c2c[nH]cc2-c2ccc(F)cc2)C1.
What is the InChIKey of [4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GFDRIZVCFXRZNQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-19-8-12-6-7-21(11-12)17(22)16-10-20-9-15(16)13-2-4-14(18)5-3-13/h2-5,9-10,12,19-20H,6-8,11H2,1H3/t12-/m0/s1.
What are the key properties of [4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 301.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1H-pyrrol-3-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124613150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).