2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide

C41H47ClF2N4O4 — CID 123491085

IUPAC2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
SMILESCc1cc(C(=O)NC(C)C2CCCCC2)cnc1OCc1cc(F)cc(CC(C)(C)C(C)NC(=O)c2ccc(OCc3cccc(F)c3)nc2Cl)c1
InChIInChI=1S/C41H47ClF2N4O4/c1-25-16-32(38(49)46-26(2)31-11-7-6-8-12-31)22-45-40(25)52-24-30-17-29(19-34(44)20-30)21-41(4,5)27(3)47-39(50)35-14-15-36(48-37(35)42)51-23-28-10-9-13-33(43)18-28/h9-10,13-20,22,26-27,31H,6-8,11-12,21,23-24H2,1-5H3,(H,46,49)(H,47,50)
InChIKeyGVFPLZLLSHYKKY-UHFFFAOYSA-N
MW733.30 g/mol
LogP8.96
Rot. Bonds14

About 2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide

2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide (PubChem CID 123491085) has the molecular formula C41H47ClF2N4O4 and a molecular weight of 733.30 g/mol. Its IUPAC name is 2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
PubChem CID123491085
Molecular FormulaC41H47ClF2N4O4
Molecular Weight733.30 g/mol
Exact Mass732.33
IUPAC Name2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
SMILESCc1cc(C(=O)NC(C)C2CCCCC2)cnc1OCc1cc(F)cc(CC(C)(C)C(C)NC(=O)c2ccc(OCc3cccc(F)c3)nc2Cl)c1
InChIInChI=1S/C41H47ClF2N4O4/c1-25-16-32(38(49)46-26(2)31-11-7-6-8-12-31)22-45-40(25)52-24-30-17-29(19-34(44)20-30)21-41(4,5)27(3)47-39(50)35-14-15-36(48-37(35)42)51-23-28-10-9-13-33(43)18-28/h9-10,13-20,22,26-27,31H,6-8,11-12,21,23-24H2,1-5H3,(H,46,49)(H,47,50)
InChIKeyGVFPLZLLSHYKKY-UHFFFAOYSA-N
XLogP8.96
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.30
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide with MolForge

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Related Compounds

VU0404251
CID 58368068
N-cyclohexyl-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 51036707
N-[(1S)-1-cyclohexylethyl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 58368063
N-cyclohexyl-6-[(4-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 58368079
N-[(1R)-1-cyclohexylethyl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 58368202
6-chloro-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]-methylene]cyclohexyl]pyridine-3-carboxamide
CID 71544076
N-[3-chloro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide
CID 23728875
6-[(3-fluorophenyl)methoxy]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 51036713
2-chloro-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 71544127
5-chloro-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 89463350
6-methoxy-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 89463686
6-Ethoxy-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]-methylene]cyclohexyl]pyridine-3-carboxamide
CID 89463809

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide (CID 123491085) is 2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide is Cc1cc(C(=O)NC(C)C2CCCCC2)cnc1OCc1cc(F)cc(CC(C)(C)C(C)NC(=O)c2ccc(OCc3cccc(F)c3)nc2Cl)c1.
What is the InChIKey of 2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide?
The InChIKey is GVFPLZLLSHYKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClF2N4O4/c1-25-16-32(38(49)46-26(2)31-11-7-6-8-12-31)22-45-40(25)52-24-30-17-29(19-34(44)20-30)21-41(4,5)27(3)47-39(50)35-14-15-36(48-37(35)42)51-23-28-10-9-13-33(43)18-28/h9-10,13-20,22,26-27,31H,6-8,11-12,21,23-24H2,1-5H3,(H,46,49)(H,47,50).
What are the key properties of 2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide?
2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide has a molecular weight of 733.30 g/mol, XLogP of 8.96, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[3-[[5-(1-cyclohexylethylcarbamoyl)-3-methyl-2-pyridinyl]oxymethyl]-5-fluorophenyl]-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide is sourced from PubChem (CID 123491085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).