1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine

C17H16F2N4O3S — CID 67084105

IUPAC1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cccc(OC)n2)c(-c2cccnc2F)c1F
InChIInChI=1S/C17H16F2N4O3S/c1-20-9-11-10-23(16(15(11)18)12-5-4-8-21-17(12)19)27(24,25)14-7-3-6-13(22-14)26-2/h3-8,10,20H,9H2,1-2H3
InChIKeyJFISTMQCDPXOOB-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.19
Rot. Bonds6

About 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine

1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (PubChem CID 67084105) has the molecular formula C17H16F2N4O3S and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
PubChem CID67084105
Molecular FormulaC17H16F2N4O3S
Molecular Weight394.40 g/mol
Exact Mass394.09
IUPAC Name1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cccc(OC)n2)c(-c2cccnc2F)c1F
InChIInChI=1S/C17H16F2N4O3S/c1-20-9-11-10-23(16(15(11)18)12-5-4-8-21-17(12)19)27(24,25)14-7-3-6-13(22-14)26-2/h3-8,10,20H,9H2,1-2H3
InChIKeyJFISTMQCDPXOOB-UHFFFAOYSA-N
XLogP2.19
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (CID 67084105) is 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2cccc(OC)n2)c(-c2cccnc2F)c1F.
What is the InChIKey of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is JFISTMQCDPXOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3S/c1-20-9-11-10-23(16(15(11)18)12-5-4-8-21-17(12)19)27(24,25)14-7-3-6-13(22-14)26-2/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 394.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67084105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).