1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine

C20H17F2N5O3S — CID 67152731

IUPAC1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cccc(-c3nnc(C)o3)c2)c(-c2cccnc2F)c1F
InChIInChI=1S/C20H17F2N5O3S/c1-12-25-26-20(30-12)13-5-3-6-15(9-13)31(28,29)27-11-14(10-23-2)17(21)18(27)16-7-4-8-24-19(16)22/h3-9,11,23H,10H2,1-2H3
InChIKeyHOVAAORWDYAMND-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.14
Rot. Bonds6

About 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine

1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 67152731) has the molecular formula C20H17F2N5O3S and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID67152731
Molecular FormulaC20H17F2N5O3S
Molecular Weight445.45 g/mol
Exact Mass445.10
IUPAC Name1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cccc(-c3nnc(C)o3)c2)c(-c2cccnc2F)c1F
InChIInChI=1S/C20H17F2N5O3S/c1-12-25-26-20(30-12)13-5-3-6-15(9-13)31(28,29)27-11-14(10-23-2)17(21)18(27)16-7-4-8-24-19(16)22/h3-9,11,23H,10H2,1-2H3
InChIKeyHOVAAORWDYAMND-UHFFFAOYSA-N
XLogP3.14
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine (CID 67152731) is 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2cccc(-c3nnc(C)o3)c2)c(-c2cccnc2F)c1F.
What is the InChIKey of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is HOVAAORWDYAMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3S/c1-12-25-26-20(30-12)13-5-3-6-15(9-13)31(28,29)27-11-14(10-23-2)17(21)18(27)16-7-4-8-24-19(16)22/h3-9,11,23H,10H2,1-2H3.
What are the key properties of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 445.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67152731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).