2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide

C19H22FN3O4S — CID 91904295

IUPAC2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1OC1CCN(S(=O)(=O)Cc2ccccc2F)C1
InChIInChI=1S/C19H22FN3O4S/c1-22(2)19(24)16-7-5-10-21-18(16)27-15-9-11-23(12-15)28(25,26)13-14-6-3-4-8-17(14)20/h3-8,10,15H,9,11-13H2,1-2H3
InChIKeyMRYIPCDNDOFNGX-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.91
Rot. Bonds6

About 2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide

2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide (PubChem CID 91904295) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
PubChem CID91904295
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Name2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1OC1CCN(S(=O)(=O)Cc2ccccc2F)C1
InChIInChI=1S/C19H22FN3O4S/c1-22(2)19(24)16-7-5-10-21-18(16)27-15-9-11-23(12-15)28(25,26)13-14-6-3-4-8-17(14)20/h3-8,10,15H,9,11-13H2,1-2H3
InChIKeyMRYIPCDNDOFNGX-UHFFFAOYSA-N
XLogP1.91
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide (CID 91904295) is 2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1cccnc1OC1CCN(S(=O)(=O)Cc2ccccc2F)C1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is MRYIPCDNDOFNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-22(2)19(24)16-7-5-10-21-18(16)27-15-9-11-23(12-15)28(25,26)13-14-6-3-4-8-17(14)20/h3-8,10,15H,9,11-13H2,1-2H3.
What are the key properties of 2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide?
2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 91904295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).