N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide

C37H42FN5O3 — CID 58396736

IUPACN-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide
SMILESCOc1ccc(C2CCCCC2)cc1NC(=O)c1ccc(C)c(Oc2ncccc2-c2nc(CCCN3CCCC3)ncc2F)c1
InChIInChI=1S/C37H42FN5O3/c1-25-14-15-28(36(44)41-31-22-27(16-17-32(31)45-2)26-10-4-3-5-11-26)23-33(25)46-37-29(12-8-18-39-37)35-30(38)24-40-34(42-35)13-9-21-43-19-6-7-20-43/h8,12,14-18,22-24,26H,3-7,9-11,13,19-21H2,1-2H3,(H,41,44)
InChIKeyZXOXMEKFTKKJRT-UHFFFAOYSA-N
MW623.77 g/mol
LogP8.12
Rot. Bonds11

About N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide

N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide (PubChem CID 58396736) has the molecular formula C37H42FN5O3 and a molecular weight of 623.77 g/mol. Its IUPAC name is N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide
PubChem CID58396736
Molecular FormulaC37H42FN5O3
Molecular Weight623.77 g/mol
Exact Mass623.33
IUPAC NameN-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide
SMILESCOc1ccc(C2CCCCC2)cc1NC(=O)c1ccc(C)c(Oc2ncccc2-c2nc(CCCN3CCCC3)ncc2F)c1
InChIInChI=1S/C37H42FN5O3/c1-25-14-15-28(36(44)41-31-22-27(16-17-32(31)45-2)26-10-4-3-5-11-26)23-33(25)46-37-29(12-8-18-39-37)35-30(38)24-40-34(42-35)13-9-21-43-19-6-7-20-43/h8,12,14-18,22-24,26H,3-7,9-11,13,19-21H2,1-2H3,(H,41,44)
InChIKeyZXOXMEKFTKKJRT-UHFFFAOYSA-N
XLogP8.12
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.77
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
Pyridinyl pyrimidine 40
CID 11655925
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16108981
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyridin-4-yl)pyridin-2-yloxy)benzamide
CID 16108992
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide?
The IUPAC name of N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide (CID 58396736) is N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide.
What is the SMILES notation for N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide?
The canonical SMILES for N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide is COc1ccc(C2CCCCC2)cc1NC(=O)c1ccc(C)c(Oc2ncccc2-c2nc(CCCN3CCCC3)ncc2F)c1.
What is the InChIKey of N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide?
The InChIKey is ZXOXMEKFTKKJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN5O3/c1-25-14-15-28(36(44)41-31-22-27(16-17-32(31)45-2)26-10-4-3-5-11-26)23-33(25)46-37-29(12-8-18-39-37)35-30(38)24-40-34(42-35)13-9-21-43-19-6-7-20-43/h8,12,14-18,22-24,26H,3-7,9-11,13,19-21H2,1-2H3,(H,41,44).
What are the key properties of N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide?
N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide has a molecular weight of 623.77 g/mol, XLogP of 8.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-2-methoxyphenyl)-3-[[3-[5-fluoro-2-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-yl]-2-pyridinyl]oxy]-4-methylbenzamide is sourced from PubChem (CID 58396736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).