6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide

C39H34N6O4 — CID 123484080

IUPAC6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCCc1ccccn1)c1ccc(COc2cccc(-c3ccc(CNC(=O)c4ccc(COc5ccccc5)nc4)nc3)c2)nc1
InChIInChI=1S/C39H34N6O4/c46-38(41-20-18-32-8-4-5-19-40-32)30-13-16-35(43-23-30)27-49-37-11-6-7-28(21-37)29-12-15-33(42-22-29)25-45-39(47)31-14-17-34(44-24-31)26-48-36-9-2-1-3-10-36/h1-17,19,21-24H,18,20,25-27H2,(H,41,46)(H,45,47)
InChIKeyYJQQPPVTPJMUCW-UHFFFAOYSA-N
MW650.74 g/mol
LogP5.99
Rot. Bonds14

About 6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide

6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 123484080) has the molecular formula C39H34N6O4 and a molecular weight of 650.74 g/mol. Its IUPAC name is 6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID123484080
Molecular FormulaC39H34N6O4
Molecular Weight650.74 g/mol
Exact Mass650.26
IUPAC Name6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCCc1ccccn1)c1ccc(COc2cccc(-c3ccc(CNC(=O)c4ccc(COc5ccccc5)nc4)nc3)c2)nc1
InChIInChI=1S/C39H34N6O4/c46-38(41-20-18-32-8-4-5-19-40-32)30-13-16-35(43-23-30)27-49-37-11-6-7-28(21-37)29-12-15-33(42-22-29)25-45-39(47)31-14-17-34(44-24-31)26-48-36-9-2-1-3-10-36/h1-17,19,21-24H,18,20,25-27H2,(H,41,46)(H,45,47)
InChIKeyYJQQPPVTPJMUCW-UHFFFAOYSA-N
XLogP5.99
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Azd-3161
CID 56945146
2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide
CID 155925939
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylpyridine-3-carboxamide
CID 25225718
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)-5-phenylpyridine-4-carboxamide
CID 46190694
5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 59190556
N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635072
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
5-(3,5-dimethylphenyl)-N-[(3-methoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060382
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)-5-pyrazin-2-ylpyridine-4-carboxamide
CID 46191726
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-(1-(4-methoxybenzyl) piperidin-4-yl)nicotinamide
CID 66710519
N-[(3S)-5-[6-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813470
5-[[3-[(4-Pyridin-3-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124156464

Frequently Asked Questions

What is the IUPAC name of 6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide (CID 123484080) is 6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide is O=C(NCCc1ccccn1)c1ccc(COc2cccc(-c3ccc(CNC(=O)c4ccc(COc5ccccc5)nc4)nc3)c2)nc1.
What is the InChIKey of 6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is YJQQPPVTPJMUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N6O4/c46-38(41-20-18-32-8-4-5-19-40-32)30-13-16-35(43-23-30)27-49-37-11-6-7-28(21-37)29-12-15-33(42-22-29)25-45-39(47)31-14-17-34(44-24-31)26-48-36-9-2-1-3-10-36/h1-17,19,21-24H,18,20,25-27H2,(H,41,46)(H,45,47).
What are the key properties of 6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide?
6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 650.74 g/mol, XLogP of 5.99, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenoxymethyl)-N-[[5-[3-[[5-(2-pyridin-2-ylethylcarbamoyl)-2-pyridinyl]methoxy]phenyl]-2-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 123484080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).