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

C17H22F5N3O3 — CID 126721457

IUPAC(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide
SMILESCOc1nc(OCC(F)(F)C(F)F)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1C
InChIInChI=1S/C17H22F5N3O3/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/t12-/m0/s1
InChIKeyLRLCLGHWPXGXBL-LBPRGKRZSA-N
MW411.37 g/mol
LogP2.56
Rot. Bonds8

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

(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide (PubChem CID 126721457) has the molecular formula C17H22F5N3O3 and a molecular weight of 411.37 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.

Molecular Properties

Compound Name(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide
PubChem CID126721457
Molecular FormulaC17H22F5N3O3
Molecular Weight411.37 g/mol
Exact Mass411.16
IUPAC Name(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide
SMILESCOc1nc(OCC(F)(F)C(F)F)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1C
InChIInChI=1S/C17H22F5N3O3/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/t12-/m0/s1
InChIKeyLRLCLGHWPXGXBL-LBPRGKRZSA-N
XLogP2.56
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
The IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide (CID 126721457) is (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide.
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?
The canonical SMILES for (2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide is COc1nc(OCC(F)(F)C(F)F)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1C.
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?
The InChIKey is LRLCLGHWPXGXBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22F5N3O3/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/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?
(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide has a molecular weight of 411.37 g/mol, XLogP of 2.56, 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 is sourced from PubChem (CID 126721457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).