5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide

C41H47FN6O5 — CID 123664383

IUPAC5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NCCC(C)(C)C)cnc1OCc1ccc(C2CCCC(C(C)NC(=O)c3cnc(OCc4ccncc4)c(C#N)c3)C2)c(F)c1
InChIInChI=1S/C41H47FN6O5/c1-26(48-38(50)32-19-31(21-43)39(46-22-32)52-24-27-11-14-44-15-12-27)29-7-6-8-30(18-29)34-10-9-28(17-35(34)42)25-53-40-36(51-5)20-33(23-47-40)37(49)45-16-13-41(2,3)4/h9-12,14-15,17,19-20,22-23,26,29-30H,6-8,13,16,18,24-25H2,1-5H3,(H,45,49)(H,48,50)
InChIKeyYDMRLLQVUWDVHH-UHFFFAOYSA-N
MW722.86 g/mol
LogP7.31
Rot. Bonds14

About 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide

5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide (PubChem CID 123664383) has the molecular formula C41H47FN6O5 and a molecular weight of 722.86 g/mol. Its IUPAC name is 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
PubChem CID123664383
Molecular FormulaC41H47FN6O5
Molecular Weight722.86 g/mol
Exact Mass722.36
IUPAC Name5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NCCC(C)(C)C)cnc1OCc1ccc(C2CCCC(C(C)NC(=O)c3cnc(OCc4ccncc4)c(C#N)c3)C2)c(F)c1
InChIInChI=1S/C41H47FN6O5/c1-26(48-38(50)32-19-31(21-43)39(46-22-32)52-24-27-11-14-44-15-12-27)29-7-6-8-30(18-29)34-10-9-28(17-35(34)42)25-53-40-36(51-5)20-33(23-47-40)37(49)45-16-13-41(2,3)4/h9-12,14-15,17,19-20,22-23,26,29-30H,6-8,13,16,18,24-25H2,1-5H3,(H,45,49)(H,48,50)
InChIKeyYDMRLLQVUWDVHH-UHFFFAOYSA-N
XLogP7.31
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.86
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R)-1-cyclohexylethyl]-5-methyl-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
CID 58368059
5-bromo-N-[(1R)-1-cyclohexylethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
CID 58368118
N-[(1R)-1-cyclohexylethyl]-6-[(3-fluorophenyl)methoxy]-5-methylpyridine-3-carboxamide
CID 58368095
N-[(1R)-1-cyclobutylethyl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 58368103
5-chloro-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55959163
N-(1-cyclobutylethyl)-3-fluoropyridine-4-carboxamide
CID 115769013
N-(1-cyclopropylethyl)-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 76736087
N-(1-cyclohexylethyl)-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide
CID 58533707
N-(1-cyclobutylethyl)-6-fluoropyridine-3-carboxamide
CID 115769021
4-fluoro-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide
CID 81283731
N-(2-bicyclo[2.2.1]heptanyl)-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide;N-(2-bicyclo[2.2.1]heptanyl)-6-(phenoxymethyl)pyridine-3-carboxamide;N-[(1R)-1-cyclobutylethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide;N-[(1R)-1-cyclohexylethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide;N-[(1R)-1-cyclohexylethyl]-6-(phenoxymethyl)pyridine-3-carboxamide;N-(2,2-dimethylpropyl)-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide
CID 161072866
3-ethoxy-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]benzamide
CID 55912136

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
The IUPAC name of 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide (CID 123664383) is 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide is COc1cc(C(=O)NCCC(C)(C)C)cnc1OCc1ccc(C2CCCC(C(C)NC(=O)c3cnc(OCc4ccncc4)c(C#N)c3)C2)c(F)c1.
What is the InChIKey of 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
The InChIKey is YDMRLLQVUWDVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN6O5/c1-26(48-38(50)32-19-31(21-43)39(46-22-32)52-24-27-11-14-44-15-12-27)29-7-6-8-30(18-29)34-10-9-28(17-35(34)42)25-53-40-36(51-5)20-33(23-47-40)37(49)45-16-13-41(2,3)4/h9-12,14-15,17,19-20,22-23,26,29-30H,6-8,13,16,18,24-25H2,1-5H3,(H,45,49)(H,48,50).
What are the key properties of 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide has a molecular weight of 722.86 g/mol, XLogP of 7.31, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[1-[3-[4-[[5-(3,3-dimethylbutylcarbamoyl)-3-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]cyclohexyl]ethyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 123664383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).