1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

C16H14F2N4O2S — CID 25007293

IUPAC1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2ccccn2)c(-c2cccnc2F)c1F
InChIInChI=1S/C16H14F2N4O2S/c1-19-9-11-10-22(25(23,24)13-6-2-3-7-20-13)15(14(11)17)12-5-4-8-21-16(12)18/h2-8,10,19H,9H2,1H3
InChIKeyNVAYGVPZUZDNBW-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.18
Rot. Bonds5

About 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 25007293) has the molecular formula C16H14F2N4O2S and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID25007293
Molecular FormulaC16H14F2N4O2S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Name1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2ccccn2)c(-c2cccnc2F)c1F
InChIInChI=1S/C16H14F2N4O2S/c1-19-9-11-10-22(25(23,24)13-6-2-3-7-20-13)15(14(11)17)12-5-4-8-21-16(12)18/h2-8,10,19H,9H2,1H3
InChIKeyNVAYGVPZUZDNBW-UHFFFAOYSA-N
XLogP2.18
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (CID 25007293) is 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2ccccn2)c(-c2cccnc2F)c1F.
What is the InChIKey of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is NVAYGVPZUZDNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2S/c1-19-9-11-10-22(25(23,24)13-6-2-3-7-20-13)15(14(11)17)12-5-4-8-21-16(12)18/h2-8,10,19H,9H2,1H3.
What are the key properties of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 364.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 25007293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).