N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide

C42H48F2N4O4 — CID 123188590

IUPACN-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(COc2cc(F)cc(C3CCC(C(C)NC(=O)c4ccc(COc5cccc(F)c5)nc4)CC3)c2)nc1)C1CCCCC1
InChIInChI=1S/C42H48F2N4O4/c1-27(29-7-4-3-5-8-29)47-41(49)32-16-18-38(46-24-32)26-52-40-20-34(19-36(44)22-40)31-13-11-30(12-14-31)28(2)48-42(50)33-15-17-37(45-23-33)25-51-39-10-6-9-35(43)21-39/h6,9-10,15-24,27-31H,3-5,7-8,11-14,25-26H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyQMIIGLPXSJVQLS-UHFFFAOYSA-N
MW710.87 g/mol
LogP8.70
Rot. Bonds13

About N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide

N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide (PubChem CID 123188590) has the molecular formula C42H48F2N4O4 and a molecular weight of 710.87 g/mol. Its IUPAC name is N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide
PubChem CID123188590
Molecular FormulaC42H48F2N4O4
Molecular Weight710.87 g/mol
Exact Mass710.36
IUPAC NameN-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(COc2cc(F)cc(C3CCC(C(C)NC(=O)c4ccc(COc5cccc(F)c5)nc4)CC3)c2)nc1)C1CCCCC1
InChIInChI=1S/C42H48F2N4O4/c1-27(29-7-4-3-5-8-29)47-41(49)32-16-18-38(46-24-32)26-52-40-20-34(19-36(44)22-40)31-13-11-30(12-14-31)28(2)48-42(50)33-15-17-37(45-23-33)25-51-39-10-6-9-35(43)21-39/h6,9-10,15-24,27-31H,3-5,7-8,11-14,25-26H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyQMIIGLPXSJVQLS-UHFFFAOYSA-N
XLogP8.70
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

Azd-3161
CID 56945146
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 59190515
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-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]cyclohexyl]-pyridine-3-carboxamide
CID 89463724
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
CID 90643907
2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoro-N-[4-[(3-hydroxypyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 90643915
N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635524
N-[(3-fluorophenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
CID 11496101
5-(3,5-dimethylphenyl)-N-[(3-methoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060382

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide (CID 123188590) is N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide is CC(NC(=O)c1ccc(COc2cc(F)cc(C3CCC(C(C)NC(=O)c4ccc(COc5cccc(F)c5)nc4)CC3)c2)nc1)C1CCCCC1.
What is the InChIKey of N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide?
The InChIKey is QMIIGLPXSJVQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2N4O4/c1-27(29-7-4-3-5-8-29)47-41(49)32-16-18-38(46-24-32)26-52-40-20-34(19-36(44)22-40)31-13-11-30(12-14-31)28(2)48-42(50)33-15-17-37(45-23-33)25-51-39-10-6-9-35(43)21-39/h6,9-10,15-24,27-31H,3-5,7-8,11-14,25-26H2,1-2H3,(H,47,49)(H,48,50).
What are the key properties of N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide?
N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide has a molecular weight of 710.87 g/mol, XLogP of 8.70, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(3-fluorophenoxy)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 123188590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).