N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

C32H34FN3O5 — CID 155379331

IUPACN-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CNC(CO)(CO)CO
InChIInChI=1S/C32H34FN3O5/c1-20-23(22-14-27(33)26(30(15-22)41-3)16-35-32(17-37,18-38)19-39)8-6-9-24(20)25-10-7-12-28(21(25)2)36-31(40)29-11-4-5-13-34-29/h4-15,35,37-39H,16-19H2,1-3H3,(H,36,40)
InChIKeyWYHVUVOTDRYYGL-UHFFFAOYSA-N
MW559.64 g/mol
LogP4.24
Rot. Bonds11

About N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (PubChem CID 155379331) has the molecular formula C32H34FN3O5 and a molecular weight of 559.64 g/mol. Its IUPAC name is N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
PubChem CID155379331
Molecular FormulaC32H34FN3O5
Molecular Weight559.64 g/mol
Exact Mass559.25
IUPAC NameN-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CNC(CO)(CO)CO
InChIInChI=1S/C32H34FN3O5/c1-20-23(22-14-27(33)26(30(15-22)41-3)16-35-32(17-37,18-38)19-39)8-6-9-24(20)25-10-7-12-28(21(25)2)36-31(40)29-11-4-5-13-34-29/h4-15,35,37-39H,16-19H2,1-3H3,(H,36,40)
InChIKeyWYHVUVOTDRYYGL-UHFFFAOYSA-N
XLogP4.24
TPSA123.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide with MolForge

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Related Compounds

Hydroxyethylamine-based inhibitor 16d
CID 6539270
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
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
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
4-[[2-[[(1-Hydroxy-2-methylpropan-2-yl)amino]methyl]-5-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 168297106
N-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213929
N-[(1R)-2-hydroxy-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213959
N-(2-hydroxy-1-pyridin-2-ylethyl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213960

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (CID 155379331) is N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CNC(CO)(CO)CO.
What is the InChIKey of N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The InChIKey is WYHVUVOTDRYYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-20-23(22-14-27(33)26(30(15-22)41-3)16-35-32(17-37,18-38)19-39)8-6-9-24(20)25-10-7-12-28(21(25)2)36-31(40)29-11-4-5-13-34-29/h4-15,35,37-39H,16-19H2,1-3H3,(H,36,40).
What are the key properties of N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 4.24, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 155379331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).