4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid

C26H30FN3O4 — CID 122573851

IUPAC4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)O)CC4(C)C)cc3n2)ccc1F
InChIInChI=1S/C26H30FN3O4/c1-15-11-16(7-8-18(15)27)19-12-17(25(2,3)4)22-20(28-19)13-21(34-22)23(31)30-10-9-29(24(32)33)14-26(30,5)6/h7-8,11-13H,9-10,14H2,1-6H3,(H,32,33)
InChIKeyITXUMFXZBXTGRK-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.45
Rot. Bonds2

About 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid

4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (PubChem CID 122573851) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
PubChem CID122573851
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)O)CC4(C)C)cc3n2)ccc1F
InChIInChI=1S/C26H30FN3O4/c1-15-11-16(7-8-18(15)27)19-12-17(25(2,3)4)22-20(28-19)13-21(34-22)23(31)30-10-9-29(24(32)33)14-26(30,5)6/h7-8,11-13H,9-10,14H2,1-6H3,(H,32,33)
InChIKeyITXUMFXZBXTGRK-UHFFFAOYSA-N
XLogP5.45
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

N-[2-[2-(4-fluorophenyl)-5-methoxyfuro[3,2-b]pyridin-3-yl]ethyl]acetamide
CID 127042442
Ethyl 1-[(4-methylfuro[3,2-c]quinolin-2-yl)carbonyl]piperidine-3-carboxylate
CID 3243902
N-[2-(dipropylamino)ethyl]-4-methyl-2-furo[3,2-c]quinolinecarboxamide
CID 3245118
N-{2-[butyl(ethyl)amino]ethyl}-4-methylfuro[3,2-c]quinoline-2-carboxamide
CID 5307307
4-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]furo[3,2-c]quinoline-2-carboxamide
CID 5307409
(4-Cyclohexylpiperazin-1-yl)-(4-methylfuro[3,2-c]quinolin-2-yl)methanone
CID 5307470
2-{[4-(2-Furoyl)piperazin-1-yl]carbonyl}-4-methylfuro[3,2-c]quinoline
CID 5307657
4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]furo[3,2-c]quinoline-2-carboxamide
CID 5308345
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylfuro[3,2-c]quinolin-2-yl)methanone
CID 5309080
(4-Methylfuro[3,2-c]quinolin-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 5309287
Ethyl 4-[(4-methylfuro[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 5309684
[4-(4-Methoxyphenyl)piperazin-1-yl]-(4-methylfuro[3,2-c]quinolin-2-yl)methanone
CID 20868555

Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (CID 122573851) is 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is Cc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)O)CC4(C)C)cc3n2)ccc1F.
What is the InChIKey of 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The InChIKey is ITXUMFXZBXTGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-15-11-16(7-8-18(15)27)19-12-17(25(2,3)4)22-20(28-19)13-21(34-22)23(31)30-10-9-29(24(32)33)14-26(30,5)6/h7-8,11-13H,9-10,14H2,1-6H3,(H,32,33).
What are the key properties of 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid has a molecular weight of 467.54 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122573851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).