1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine

C15H14FN3O3S — CID 67084186

IUPAC1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccco2)c1
InChIInChI=1S/C15H14FN3O3S/c1-17-9-11-8-13(12-4-2-6-18-15(12)16)19(10-11)23(20,21)14-5-3-7-22-14/h2-8,10,17H,9H2,1H3
InChIKeyPNDNRHVBNNBHFQ-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.24
Rot. Bonds5

About 1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine

1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 67084186) has the molecular formula C15H14FN3O3S and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID67084186
Molecular FormulaC15H14FN3O3S
Molecular Weight335.36 g/mol
Exact Mass335.07
IUPAC Name1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccco2)c1
InChIInChI=1S/C15H14FN3O3S/c1-17-9-11-8-13(12-4-2-6-18-15(12)16)19(10-11)23(20,21)14-5-3-7-22-14/h2-8,10,17H,9H2,1H3
InChIKeyPNDNRHVBNNBHFQ-UHFFFAOYSA-N
XLogP2.24
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.24
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-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine (CID 67084186) is 1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccco2)c1.
What is the InChIKey of 1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is PNDNRHVBNNBHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3S/c1-17-9-11-8-13(12-4-2-6-18-15(12)16)19(10-11)23(20,21)14-5-3-7-22-14/h2-8,10,17H,9H2,1H3.
What are the key properties of 1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 335.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67084186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).