[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone

C13H16F3N3OS — CID 119541317

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone
SMILESCNCC1CCN(C(=O)c2cccnc2SC(F)(F)F)C1
InChIInChI=1S/C13H16F3N3OS/c1-17-7-9-4-6-19(8-9)12(20)10-3-2-5-18-11(10)21-13(14,15)16/h2-3,5,9,17H,4,6-8H2,1H3
InChIKeyHALNSGMORIKFBY-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.38
Rot. Bonds4

About [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone

[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone (PubChem CID 119541317) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone
PubChem CID119541317
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone
SMILESCNCC1CCN(C(=O)c2cccnc2SC(F)(F)F)C1
InChIInChI=1S/C13H16F3N3OS/c1-17-7-9-4-6-19(8-9)12(20)10-3-2-5-18-11(10)21-13(14,15)16/h2-3,5,9,17H,4,6-8H2,1H3
InChIKeyHALNSGMORIKFBY-UHFFFAOYSA-N
XLogP2.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125146750
[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612806
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 124688110
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 124612845
[4-(methylaminomethyl)piperidin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 119545764
[2-(3-fluoroanilino)-3-pyridinyl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124594605
[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119397113
[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 118767416
[2-(ethylamino)-3-pyridinyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112628604
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
[2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613165
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone;hydrochloride
CID 119543139

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone (CID 119541317) is [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone is CNCC1CCN(C(=O)c2cccnc2SC(F)(F)F)C1.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone?
The InChIKey is HALNSGMORIKFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-17-7-9-4-6-19(8-9)12(20)10-3-2-5-18-11(10)21-13(14,15)16/h2-3,5,9,17H,4,6-8H2,1H3.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone?
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone has a molecular weight of 319.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone is sourced from PubChem (CID 119541317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).