1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

C28H34FN3O3 — CID 122573970

IUPAC1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(C)(C)C)C(=O)C3(C)C)oc12
InChIInChI=1S/C28H34FN3O3/c1-26(2,3)19-15-20(17-9-11-18(29)12-10-17)30-21-16-22(35-23(19)21)24(33)31-13-14-32(27(4,5)6)25(34)28(31,7)8/h9-12,15-16H,13-14H2,1-8H3
InChIKeyULQKILMORFEEME-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.79
Rot. Bonds2

About 1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 122573970) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID122573970
Molecular FormulaC28H34FN3O3
Molecular Weight479.60 g/mol
Exact Mass479.26
IUPAC Name1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(C)(C)C)C(=O)C3(C)C)oc12
InChIInChI=1S/C28H34FN3O3/c1-26(2,3)19-15-20(17-9-11-18(29)12-10-17)30-21-16-22(35-23(19)21)24(33)31-13-14-32(27(4,5)6)25(34)28(31,7)8/h9-12,15-16H,13-14H2,1-8H3
InChIKeyULQKILMORFEEME-UHFFFAOYSA-N
XLogP5.79
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1,3,3-trimethylpiperazin-2-one
CID 122573910
4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
CID 122573884
4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one
CID 134296726
6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid
CID 134296865
1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one
CID 134296708
4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
CID 122574187
1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one
CID 142311055
4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
CID 122573933
[7-chloro-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 122573881
4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
CID 122573851
4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one
CID 140846185
2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid
CID 134296694

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (CID 122573970) is 1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is CC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(C)(C)C)C(=O)C3(C)C)oc12.
What is the InChIKey of 1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is ULQKILMORFEEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-26(2,3)19-15-20(17-9-11-18(29)12-10-17)30-21-16-22(35-23(19)21)24(33)31-13-14-32(27(4,5)6)25(34)28(31,7)8/h9-12,15-16H,13-14H2,1-8H3.
What are the key properties of 1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 479.60 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 122573970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).