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

C35H39FN4O5 — CID 155288301

IUPAC4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C)cc(F)c1CNCCCC(=O)O
InChIInChI=1S/C35H39FN4O5/c1-22-26(25-17-30(36)29(33(18-25)45-3)21-37-14-6-11-34(42)43)7-4-8-27(22)28-9-5-10-31(23(28)2)40-35(44)32-13-12-24(20-39-32)19-38-15-16-41/h4-5,7-10,12-13,17-18,20,37-38,41H,6,11,14-16,19,21H2,1-3H3,(H,40,44)(H,42,43)
InChIKeyICBHPYYBBIVVBX-UHFFFAOYSA-N
MW614.72 g/mol
LogP5.47
Rot. Bonds15

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

4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid (PubChem CID 155288301) has the molecular formula C35H39FN4O5 and a molecular weight of 614.72 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid
PubChem CID155288301
Molecular FormulaC35H39FN4O5
Molecular Weight614.72 g/mol
Exact Mass614.29
IUPAC Name4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C)cc(F)c1CNCCCC(=O)O
InChIInChI=1S/C35H39FN4O5/c1-22-26(25-17-30(36)29(33(18-25)45-3)21-37-14-6-11-34(42)43)7-4-8-27(22)28-9-5-10-31(23(28)2)40-35(44)32-13-12-24(20-39-32)19-38-15-16-41/h4-5,7-10,12-13,17-18,20,37-38,41H,6,11,14-16,19,21H2,1-3H3,(H,40,44)(H,42,43)
InChIKeyICBHPYYBBIVVBX-UHFFFAOYSA-N
XLogP5.47
TPSA132.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid (CID 155288301) is 4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C)cc(F)c1CNCCCC(=O)O.
What is the InChIKey of 4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid?
The InChIKey is ICBHPYYBBIVVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O5/c1-22-26(25-17-30(36)29(33(18-25)45-3)21-37-14-6-11-34(42)43)7-4-8-27(22)28-9-5-10-31(23(28)2)40-35(44)32-13-12-24(20-39-32)19-38-15-16-41/h4-5,7-10,12-13,17-18,20,37-38,41H,6,11,14-16,19,21H2,1-3H3,(H,40,44)(H,42,43).
What are the key properties of 4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid?
4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid has a molecular weight of 614.72 g/mol, XLogP of 5.47, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid is sourced from PubChem (CID 155288301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).