5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine

C23H20ClF4N5O2S — CID 67178858

IUPAC5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cnc(C)c(F)c2)c(-c2cccnc2F)c1F.Cc1ncc(Cl)cc1F
InChIInChI=1S/C17H15F3N4O2S.C6H5ClFN/c1-10-14(18)6-12(8-23-10)27(25,26)24-9-11(7-21-2)15(19)16(24)13-4-3-5-22-17(13)20;1-4-6(8)2-5(7)3-9-4/h3-6,8-9,21H,7H2,1-2H3;2-3H,1H3
InChIKeyBXULXFSIXBPBTE-UHFFFAOYSA-N
MW541.96 g/mol
LogP4.81
Rot. Bonds5

About 5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine

5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 67178858) has the molecular formula C23H20ClF4N5O2S and a molecular weight of 541.96 g/mol. Its IUPAC name is 5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID67178858
Molecular FormulaC23H20ClF4N5O2S
Molecular Weight541.96 g/mol
Exact Mass541.10
IUPAC Name5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cnc(C)c(F)c2)c(-c2cccnc2F)c1F.Cc1ncc(Cl)cc1F
InChIInChI=1S/C17H15F3N4O2S.C6H5ClFN/c1-10-14(18)6-12(8-23-10)27(25,26)24-9-11(7-21-2)15(19)16(24)13-4-3-5-22-17(13)20;1-4-6(8)2-5(7)3-9-4/h3-6,8-9,21H,7H2,1-2H3;2-3H,1H3
InChIKeyBXULXFSIXBPBTE-UHFFFAOYSA-N
XLogP4.81
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.96
LogP ≤ 54.81
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 5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine (CID 67178858) is 5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2cnc(C)c(F)c2)c(-c2cccnc2F)c1F.Cc1ncc(Cl)cc1F.
What is the InChIKey of 5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is BXULXFSIXBPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S.C6H5ClFN/c1-10-14(18)6-12(8-23-10)27(25,26)24-9-11(7-21-2)15(19)16(24)13-4-3-5-22-17(13)20;1-4-6(8)2-5(7)3-9-4/h3-6,8-9,21H,7H2,1-2H3;2-3H,1H3.
What are the key properties of 5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 541.96 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67178858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).