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

C18H17F2N3O2S — CID 67084101

IUPAC1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H17F2N3O2S/c1-12-5-6-14(9-16(12)19)26(24,25)23-11-13(10-21-2)8-17(23)15-4-3-7-22-18(15)20/h3-9,11,21H,10H2,1-2H3
InChIKeyMPYULXRAXWFWJT-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.09
Rot. Bonds5

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

1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 67084101) has the molecular formula C18H17F2N3O2S and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID67084101
Molecular FormulaC18H17F2N3O2S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H17F2N3O2S/c1-12-5-6-14(9-16(12)19)26(24,25)23-11-13(10-21-2)8-17(23)15-4-3-7-22-18(15)20/h3-9,11,21H,10H2,1-2H3
InChIKeyMPYULXRAXWFWJT-UHFFFAOYSA-N
XLogP3.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine (CID 67084101) is 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(C)c(F)c2)c1.
What is the InChIKey of 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is MPYULXRAXWFWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2S/c1-12-5-6-14(9-16(12)19)26(24,25)23-11-13(10-21-2)8-17(23)15-4-3-7-22-18(15)20/h3-9,11,21H,10H2,1-2H3.
What are the key properties of 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 377.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67084101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).