2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid

C33H37FN4O6S — CID 155288282

IUPAC2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C)cc(F)c1CNCCS(=O)(=O)O
InChIInChI=1S/C33H37FN4O6S/c1-21-25(24-16-29(34)28(32(17-24)44-3)20-36-13-15-45(41,42)43)6-4-7-26(21)27-8-5-9-30(22(27)2)38-33(40)31-11-10-23(19-37-31)18-35-12-14-39/h4-11,16-17,19,35-36,39H,12-15,18,20H2,1-3H3,(H,38,40)(H,41,42,43)
InChIKeyHKDOVDXEECUOQX-UHFFFAOYSA-N
MW636.75 g/mol
LogP4.49
Rot. Bonds14

About 2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid

2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid (PubChem CID 155288282) has the molecular formula C33H37FN4O6S and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid
PubChem CID155288282
Molecular FormulaC33H37FN4O6S
Molecular Weight636.75 g/mol
Exact Mass636.24
IUPAC Name2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C)cc(F)c1CNCCS(=O)(=O)O
InChIInChI=1S/C33H37FN4O6S/c1-21-25(24-16-29(34)28(32(17-24)44-3)20-36-13-15-45(41,42)43)6-4-7-26(21)27-8-5-9-30(22(27)2)38-33(40)31-11-10-23(19-37-31)18-35-12-14-39/h4-11,16-17,19,35-36,39H,12-15,18,20H2,1-3H3,(H,38,40)(H,41,42,43)
InChIKeyHKDOVDXEECUOQX-UHFFFAOYSA-N
XLogP4.49
TPSA149.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.75
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid?
The IUPAC name of 2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid (CID 155288282) is 2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C)cc(F)c1CNCCS(=O)(=O)O.
What is the InChIKey of 2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid?
The InChIKey is HKDOVDXEECUOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O6S/c1-21-25(24-16-29(34)28(32(17-24)44-3)20-36-13-15-45(41,42)43)6-4-7-26(21)27-8-5-9-30(22(27)2)38-33(40)31-11-10-23(19-37-31)18-35-12-14-39/h4-11,16-17,19,35-36,39H,12-15,18,20H2,1-3H3,(H,38,40)(H,41,42,43).
What are the key properties of 2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid?
2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid has a molecular weight of 636.75 g/mol, XLogP of 4.49, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]ethanesulfonic acid is sourced from PubChem (CID 155288282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).