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

C39H42F2N4O4 — CID 123400736

IUPACN-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(COc2ccc(F)cc2)nc1)C1CCC(c2cc(F)cc(OCc3ccc(C(=O)NC(C)C4CC4)cn3)c2)CC1
InChIInChI=1S/C39H42F2N4O4/c1-24(26-3-4-26)44-38(46)30-10-14-35(43-21-30)23-49-37-18-31(17-33(41)19-37)28-7-5-27(6-8-28)25(2)45-39(47)29-9-13-34(42-20-29)22-48-36-15-11-32(40)12-16-36/h9-21,24-28H,3-8,22-23H2,1-2H3,(H,44,46)(H,45,47)
InChIKeyRBGYXWIDTHPDFI-UHFFFAOYSA-N
MW668.79 g/mol
LogP7.53
Rot. Bonds13

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

N-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide (PubChem CID 123400736) has the molecular formula C39H42F2N4O4 and a molecular weight of 668.79 g/mol. Its IUPAC name is N-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide
PubChem CID123400736
Molecular FormulaC39H42F2N4O4
Molecular Weight668.79 g/mol
Exact Mass668.32
IUPAC NameN-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(COc2ccc(F)cc2)nc1)C1CCC(c2cc(F)cc(OCc3ccc(C(=O)NC(C)C4CC4)cn3)c2)CC1
InChIInChI=1S/C39H42F2N4O4/c1-24(26-3-4-26)44-38(46)30-10-14-35(43-21-30)23-49-37-18-31(17-33(41)19-37)28-7-5-27(6-8-28)25(2)45-39(47)29-9-13-34(42-20-29)22-48-36-15-11-32(40)12-16-36/h9-21,24-28H,3-8,22-23H2,1-2H3,(H,44,46)(H,45,47)
InChIKeyRBGYXWIDTHPDFI-UHFFFAOYSA-N
XLogP7.53
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
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
2-(2,4-difluorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 46868943

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide (CID 123400736) is N-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide is CC(NC(=O)c1ccc(COc2ccc(F)cc2)nc1)C1CCC(c2cc(F)cc(OCc3ccc(C(=O)NC(C)C4CC4)cn3)c2)CC1.
What is the InChIKey of N-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide?
The InChIKey is RBGYXWIDTHPDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F2N4O4/c1-24(26-3-4-26)44-38(46)30-10-14-35(43-21-30)23-49-37-18-31(17-33(41)19-37)28-7-5-27(6-8-28)25(2)45-39(47)29-9-13-34(42-20-29)22-48-36-15-11-32(40)12-16-36/h9-21,24-28H,3-8,22-23H2,1-2H3,(H,44,46)(H,45,47).
What are the key properties of N-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide?
N-[1-[4-[3-[[5-(1-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide has a molecular weight of 668.79 g/mol, XLogP of 7.53, 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-cyclopropylethylcarbamoyl)-2-pyridinyl]methoxy]-5-fluorophenyl]cyclohexyl]ethyl]-6-[(4-fluorophenoxy)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 123400736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).