N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

C33H37FN4O4 — CID 155288334

IUPACN-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C33H37FN4O4/c1-21-25(24-16-29(34)28(20-36-13-15-40)32(17-24)42-3)6-4-7-26(21)27-8-5-9-30(22(27)2)38-33(41)31-11-10-23(19-37-31)18-35-12-14-39/h4-11,16-17,19,35-36,39-40H,12-15,18,20H2,1-3H3,(H,38,41)
InChIKeyPXDXLWBVKOKGPH-UHFFFAOYSA-N
MW572.68 g/mol
LogP4.60
Rot. Bonds13

About N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 155288334) has the molecular formula C33H37FN4O4 and a molecular weight of 572.68 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
PubChem CID155288334
Molecular FormulaC33H37FN4O4
Molecular Weight572.68 g/mol
Exact Mass572.28
IUPAC NameN-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C33H37FN4O4/c1-21-25(24-16-29(34)28(20-36-13-15-40)32(17-24)42-3)6-4-7-26(21)27-8-5-9-30(22(27)2)38-33(41)31-11-10-23(19-37-31)18-35-12-14-39/h4-11,16-17,19,35-36,39-40H,12-15,18,20H2,1-3H3,(H,38,41)
InChIKeyPXDXLWBVKOKGPH-UHFFFAOYSA-N
XLogP4.60
TPSA115.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Hydroxyethylamine-based inhibitor 16d
CID 6539270
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 54755602
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-vinylpyridin-3-yl)methyl]-2-naphthamide
CID 54755721
N-[(1S,2S)-2-Hydroxycyclohexyl]-1-methoxy-4-[(6-ethylpyridin-3-yl)methyl]-2-naphthamide
CID 71280872
HIF-1 inhibitor-1
CID 139600307
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-methoxyphenyl)pyridine-2-carboxamide
CID 46179394
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide
CID 59226441
Hydroxyethylamine-based inhibitor 17d
CID 6539271
Hydroxylethylamine scaffold 93
CID 6539337
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide
CID 164621104
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 164621488

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 155288334) is N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2C)cc(F)c1CNCCO.
What is the InChIKey of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The InChIKey is PXDXLWBVKOKGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O4/c1-21-25(24-16-29(34)28(20-36-13-15-40)32(17-24)42-3)6-4-7-26(21)27-8-5-9-30(22(27)2)38-33(41)31-11-10-23(19-37-31)18-35-12-14-39/h4-11,16-17,19,35-36,39-40H,12-15,18,20H2,1-3H3,(H,38,41).
What are the key properties of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 572.68 g/mol, XLogP of 4.60, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 155288334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).