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

C20H22FNO4 — CID 167572616

IUPAC4-[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
SMILES[2H]c1c(CC(=O)Cc2ccnc(C(=O)O)c2)c(F)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1OC
InChIInChI=1S/C20H22FNO4/c1-20(2,3)15-11-16(21)13(10-18(15)26-4)9-14(23)7-12-5-6-22-17(8-12)19(24)25/h5-6,8,10-11H,7,9H2,1-4H3,(H,24,25)/i1D3,2D3,3D3,10D
InChIKeyGCKDDHNEMQCHAQ-CGDOGRBOSA-N
MW369.46 g/mol
LogP3.58
Rot. Bonds6

About 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

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 (PubChem CID 167572616) has the molecular formula C20H22FNO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167572616
Molecular FormulaC20H22FNO4
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name4-[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
SMILES[2H]c1c(CC(=O)Cc2ccnc(C(=O)O)c2)c(F)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1OC
InChIInChI=1S/C20H22FNO4/c1-20(2,3)15-11-16(21)13(10-18(15)26-4)9-14(23)7-12-5-6-22-17(8-12)19(24)25/h5-6,8,10-11H,7,9H2,1-4H3,(H,24,25)/i1D3,2D3,3D3,10D
InChIKeyGCKDDHNEMQCHAQ-CGDOGRBOSA-N
XLogP3.58
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
4-[3-(2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carboxylic acid
CID 158981146
methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate
CID 164963811
N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide
CID 157372721
4-[(2,6-dimethoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 63886132
4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63883811
4-(aminomethyl)pyridine-2-carboxylic acid;hydrochloride
CID 139035417
1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one
CID 164971620
4-(3,4-dimethoxyphenyl)pyridine-2-carboxylic acid
CID 53223762
4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]pyridine-2-carboxylic acid
CID 155588632
4-[(3,5-difluorophenoxy)methyl]pyridine-2-carboxylic acid
CID 63886141
2-[(5-fluoro-2-methoxyphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82302552

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c(CC(=O)Cc2ccnc(C(=O)O)c2)c(F)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1OC.
What is the InChIKey of 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?
The InChIKey is GCKDDHNEMQCHAQ-CGDOGRBOSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-20(2,3)15-11-16(21)13(10-18(15)26-4)9-14(23)7-12-5-6-22-17(8-12)19(24)25/h5-6,8,10-11H,7,9H2,1-4H3,(H,24,25)/i1D3,2D3,3D3,10D.
What are the key properties of 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?
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 has a molecular weight of 369.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167572616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).