4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid

C18H19FN2O4 — CID 164521183

IUPAC4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid
SMILES[2H]c1c(O)c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(F)c1CC(=O)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C18H19FN2O4/c1-18(2,3)12-9-13(19)10(6-15(12)22)7-16(23)21-11-4-5-20-14(8-11)17(24)25/h4-6,8-9,22H,7H2,1-3H3,(H,24,25)(H,20,21,23)/i1D3,2D3,3D3,6D
InChIKeyBJAXKHSLHLXFGZ-IZQNBIEASA-N
MW356.42 g/mol
LogP3.10
Rot. Bonds4

About 4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid

4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid (PubChem CID 164521183) has the molecular formula C18H19FN2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid
PubChem CID164521183
Molecular FormulaC18H19FN2O4
Molecular Weight356.42 g/mol
Exact Mass356.20
IUPAC Name4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid
SMILES[2H]c1c(O)c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(F)c1CC(=O)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C18H19FN2O4/c1-18(2,3)12-9-13(19)10(6-15(12)22)7-16(23)21-11-4-5-20-14(8-11)17(24)25/h4-6,8-9,22H,7H2,1-3H3,(H,24,25)(H,20,21,23)/i1D3,2D3,3D3,6D
InChIKeyBJAXKHSLHLXFGZ-IZQNBIEASA-N
XLogP3.10
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]pyridine-2-carboxylic acid
CID 155588632
4-[3-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methoxyphenyl]-2-oxopropyl]pyridine-2-carboxylic acid
CID 167572616
4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide
CID 155588668
N-tert-butyl-4-[[2-[4-(2-cyanopropan-2-yl)-2-fluoro-5-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide
CID 155588543
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
CID 63651197
N-tert-butyl-4-[[2-(4-chloro-2-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide
CID 139348454
4-[(2-fluoro-4-hydroxybenzoyl)amino]pyridine-2-carboxylic acid
CID 107674896
4-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylic acid
CID 63651413
methyl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate
CID 139348053
N-(4-cyanooxan-4-yl)-4-[[2-[2-fluoro-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]acetyl]amino]pyridine-2-carboxamide
CID 155588575
4-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide
CID 139348232
4-[3-(2-methylphenyl)propanoylamino]pyridine-2-carboxylic acid
CID 63651301

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid (CID 164521183) is 4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid is [2H]c1c(O)c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(F)c1CC(=O)Nc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid?
The InChIKey is BJAXKHSLHLXFGZ-IZQNBIEASA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-18(2,3)12-9-13(19)10(6-15(12)22)7-16(23)21-11-4-5-20-14(8-11)17(24)25/h4-6,8-9,22H,7H2,1-3H3,(H,24,25)(H,20,21,23)/i1D3,2D3,3D3,6D.
What are the key properties of 4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid?
4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 164521183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).