(3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone

C12H13ClF3N3O — CID 168952576

IUPAC(3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CCC(N)C1
InChIInChI=1S/C12H13ClF3N3O/c1-6-4-8(12(14,15)16)18-10(13)9(6)11(20)19-3-2-7(17)5-19/h4,7H,2-3,5,17H2,1H3
InChIKeyHNTSDVBQNUHXHF-UHFFFAOYSA-N
MW307.70 g/mol
LogP2.24
Rot. Bonds1

About (3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone

(3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 168952576) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID168952576
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name(3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CCC(N)C1
InChIInChI=1S/C12H13ClF3N3O/c1-6-4-8(12(14,15)16)18-10(13)9(6)11(20)19-3-2-7(17)5-19/h4,7H,2-3,5,17H2,1H3
InChIKeyHNTSDVBQNUHXHF-UHFFFAOYSA-N
XLogP2.24
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 168844112
(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815863
3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane
CID 168952523
[(3R)-3-aminopyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone;hydrochloride
CID 119413588
(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 176508133
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103805029
[(3S)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103816557
[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119934620
(5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 138013349
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (CID 168952576) is (3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CCC(N)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is HNTSDVBQNUHXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c1-6-4-8(12(14,15)16)18-10(13)9(6)11(20)19-3-2-7(17)5-19/h4,7H,2-3,5,17H2,1H3.
What are the key properties of (3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
(3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 307.70 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 168952576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).