N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

C31H32FN3O4 — CID 155379453

IUPACN-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)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
InChIInChI=1S/C31H32FN3O4/c1-19-23(21-14-27(32)26(30(15-21)39-3)16-34-22(17-36)18-37)8-6-9-24(19)25-10-7-12-28(20(25)2)35-31(38)29-11-4-5-13-33-29/h4-15,22,34,36-37H,16-18H2,1-3H3,(H,35,38)
InChIKeyPQIDSONYVDBPDG-UHFFFAOYSA-N
MW529.61 g/mol
LogP4.88
Rot. Bonds10

About N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (PubChem CID 155379453) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
PubChem CID155379453
Molecular FormulaC31H32FN3O4
Molecular Weight529.61 g/mol
Exact Mass529.24
IUPAC NameN-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)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
InChIInChI=1S/C31H32FN3O4/c1-19-23(21-14-27(32)26(30(15-21)39-3)16-34-22(17-36)18-37)8-6-9-24(19)25-10-7-12-28(20(25)2)35-31(38)29-11-4-5-13-33-29/h4-15,22,34,36-37H,16-18H2,1-3H3,(H,35,38)
InChIKeyPQIDSONYVDBPDG-UHFFFAOYSA-N
XLogP4.88
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (CID 155379453) is N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)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.
What is the InChIKey of N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The InChIKey is PQIDSONYVDBPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-19-23(21-14-27(32)26(30(15-21)39-3)16-34-22(17-36)18-37)8-6-9-24(19)25-10-7-12-28(20(25)2)35-31(38)29-11-4-5-13-33-29/h4-15,22,34,36-37H,16-18H2,1-3H3,(H,35,38).
What are the key properties of N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 4.88, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 155379453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).