(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride

C17H23ClF5N3O3 — CID 126721456

IUPAC(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1nc(OCC(F)(F)C(F)F)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1C.Cl
InChIInChI=1S/C17H22F5N3O3.ClH/c1-24-6-4-5-12(24)15(26)25(2)8-10-7-11(18)14(23-13(10)27-3)28-9-17(21,22)16(19)20;/h7,12,16H,4-6,8-9H2,1-3H3;1H/t12-;/m0./s1
InChIKeyLOPGBLNMKQPXHP-YDALLXLXSA-N
MW447.83 g/mol
LogP2.98
Rot. Bonds8

About (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 126721456) has the molecular formula C17H23ClF5N3O3 and a molecular weight of 447.83 g/mol. Its IUPAC name is (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID126721456
Molecular FormulaC17H23ClF5N3O3
Molecular Weight447.83 g/mol
Exact Mass447.13
IUPAC Name(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1nc(OCC(F)(F)C(F)F)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1C.Cl
InChIInChI=1S/C17H22F5N3O3.ClH/c1-24-6-4-5-12(24)15(26)25(2)8-10-7-11(18)14(23-13(10)27-3)28-9-17(21,22)16(19)20;/h7,12,16H,4-6,8-9H2,1-3H3;1H/t12-;/m0./s1
InChIKeyLOPGBLNMKQPXHP-YDALLXLXSA-N
XLogP2.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxypyridin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 126721412
(2R)-N-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxypyridin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 126721413
(2S)-N-[[5-fluoro-6-(4-fluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721423
(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxypyridin-3-yl]methyl]azetidine-2-carboxamide
CID 126721425
2-[[5-Fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 126721436
(2S,4R)-N-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxypyridin-3-yl]methyl]-4-methylpyrrolidine-2-carboxamide
CID 126721438
(2S)-N-[[5-fluoro-6-(4-hydroxycyclohexyl)oxy-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721441
(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxypyridin-3-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 126721442
(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxypyridin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 126721443
(2S)-N-[[6-[(3,3-difluorocyclopentyl)methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 126721444
2-[[6-(4,4-Difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 126721450
(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)pyridin-3-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide
CID 126721457

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride (CID 126721456) is (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride is COc1nc(OCC(F)(F)C(F)F)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1C.Cl.
What is the InChIKey of (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is LOPGBLNMKQPXHP-YDALLXLXSA-N. The full InChI is InChI=1S/C17H22F5N3O3.ClH/c1-24-6-4-5-12(24)15(26)25(2)8-10-7-11(18)14(23-13(10)27-3)28-9-17(21,22)16(19)20;/h7,12,16H,4-6,8-9H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 447.83 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 126721456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).