1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine

C20H20FN3O2S — CID 174553727

IUPAC1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)CC=Cc2cccnc2)c1
InChIInChI=1S/C20H20FN3O2S/c1-22-13-17-12-20(18-8-2-3-9-19(18)21)24(15-17)27(25,26)11-5-7-16-6-4-10-23-14-16/h2-10,12,14-15,22H,11,13H2,1H3
InChIKeyORSDRMRBCPGXLT-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.30
Rot. Bonds7

About 1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine

1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 174553727) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID174553727
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)CC=Cc2cccnc2)c1
InChIInChI=1S/C20H20FN3O2S/c1-22-13-17-12-20(18-8-2-3-9-19(18)21)24(15-17)27(25,26)11-5-7-16-6-4-10-23-14-16/h2-10,12,14-15,22H,11,13H2,1H3
InChIKeyORSDRMRBCPGXLT-UHFFFAOYSA-N
XLogP3.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine (CID 174553727) is 1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)CC=Cc2cccnc2)c1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is ORSDRMRBCPGXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-22-13-17-12-20(18-8-2-3-9-19(18)21)24(15-17)27(25,26)11-5-7-16-6-4-10-23-14-16/h2-10,12,14-15,22H,11,13H2,1H3.
What are the key properties of 1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 385.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 174553727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).