4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide

C23H26ClFN2O4 — CID 170447392

IUPAC4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide
SMILESCC/C(C)=C(NC(=O)c1cc(F)c(-c2ccc(Cl)c(CO)n2)cc1O)\C(C)=C(/C)OC
InChIInChI=1S/C23H26ClFN2O4/c1-6-12(2)22(13(3)14(4)31-5)27-23(30)16-9-18(25)15(10-21(16)29)19-8-7-17(24)20(11-28)26-19/h7-10,28-29H,6,11H2,1-5H3,(H,27,30)/b14-13+,22-12+
InChIKeyPFOZFMILCBXKBK-ZXLTYHNJSA-N
MW448.92 g/mol
LogP5.09
Rot. Bonds7

About 4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide

4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide (PubChem CID 170447392) has the molecular formula C23H26ClFN2O4 and a molecular weight of 448.92 g/mol. Its IUPAC name is 4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide
PubChem CID170447392
Molecular FormulaC23H26ClFN2O4
Molecular Weight448.92 g/mol
Exact Mass448.16
IUPAC Name4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide
SMILESCC/C(C)=C(NC(=O)c1cc(F)c(-c2ccc(Cl)c(CO)n2)cc1O)\C(C)=C(/C)OC
InChIInChI=1S/C23H26ClFN2O4/c1-6-12(2)22(13(3)14(4)31-5)27-23(30)16-9-18(25)15(10-21(16)29)19-8-7-17(24)20(11-28)26-19/h7-10,28-29H,6,11H2,1-5H3,(H,27,30)/b14-13+,22-12+
InChIKeyPFOZFMILCBXKBK-ZXLTYHNJSA-N
XLogP5.09
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.92
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[(1Z)-1-amino-1-chloro-3-methylbuta-1,3-dien-2-yl]-5-fluoro-2-hydroxy-4-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)benzamide
CID 170444071
methyl 4-chloro-5-fluoro-2-hydroxybenzoate
CID 131313356
N-(2-chloro-4-methyl-3-pyridinyl)-5-fluoro-2-hydroxy-4-(5-methyl-2-pyridinyl)benzamide;1,1,1-trifluoropropane
CID 156722546
methyl 6-(2,5-dichlorophenyl)-3-fluoropyridine-2-carboxylate
CID 133090667
N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-5-fluoro-4-[5-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 170445135
(Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride
CID 171918986
[3-chloro-6-(2,3,4,5,6-pentachlorophenyl)-2-pyridinyl]methanol
CID 134626421
methyl 3-chloro-6-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 142574254
ethyl 2-(3,4-dichlorophenyl)-5-fluorobenzoate
CID 134623240
6-(2,5-difluoro-4-methylphenyl)-2-ethylpyridine-3-carboxylic acid
CID 116533091
N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-2-hydroxy-4-[6-(1-hydroxyethyl)-5-methoxypyrazin-2-yl]benzamide
CID 170446182
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide?
The IUPAC name of 4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide (CID 170447392) is 4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide.
What is the SMILES notation for 4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide?
The canonical SMILES for 4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide is CC/C(C)=C(NC(=O)c1cc(F)c(-c2ccc(Cl)c(CO)n2)cc1O)\C(C)=C(/C)OC.
What is the InChIKey of 4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide?
The InChIKey is PFOZFMILCBXKBK-ZXLTYHNJSA-N. The full InChI is InChI=1S/C23H26ClFN2O4/c1-6-12(2)22(13(3)14(4)31-5)27-23(30)16-9-18(25)15(10-21(16)29)19-8-7-17(24)20(11-28)26-19/h7-10,28-29H,6,11H2,1-5H3,(H,27,30)/b14-13+,22-12+.
What are the key properties of 4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide?
4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide has a molecular weight of 448.92 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-(hydroxymethyl)-2-pyridinyl]-5-fluoro-2-hydroxy-N-[(2E,4E)-2-methoxy-3,5-dimethylhepta-2,4-dien-4-yl]benzamide is sourced from PubChem (CID 170447392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).