4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one

C28H30FN5O3 — CID 134296668

IUPAC4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one
SMILESCc1[nH]ncc1N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O
InChIInChI=1S/C28H30FN5O3/c1-16-22(15-30-32-16)33-11-12-34(28(5,6)26(33)36)25(35)23-14-21-24(37-23)19(27(2,3)4)13-20(31-21)17-7-9-18(29)10-8-17/h7-10,13-15H,11-12H2,1-6H3,(H,30,32)
InChIKeyLJNDAWSSCWUSOC-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.23
Rot. Bonds3

About 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one

4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one (PubChem CID 134296668) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one
PubChem CID134296668
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one
SMILESCc1[nH]ncc1N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O
InChIInChI=1S/C28H30FN5O3/c1-16-22(15-30-32-16)33-11-12-34(28(5,6)26(33)36)25(35)23-14-21-24(37-23)19(27(2,3)4)13-20(31-21)17-7-9-18(29)10-8-17/h7-10,13-15H,11-12H2,1-6H3,(H,30,32)
InChIKeyLJNDAWSSCWUSOC-UHFFFAOYSA-N
XLogP5.23
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one?
The IUPAC name of 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one (CID 134296668) is 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one.
What is the SMILES notation for 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one?
The canonical SMILES for 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one is Cc1[nH]ncc1N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O.
What is the InChIKey of 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one?
The InChIKey is LJNDAWSSCWUSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-16-22(15-30-32-16)33-11-12-34(28(5,6)26(33)36)25(35)23-14-21-24(37-23)19(27(2,3)4)13-20(31-21)17-7-9-18(29)10-8-17/h7-10,13-15H,11-12H2,1-6H3,(H,30,32).
What are the key properties of 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one?
4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one has a molecular weight of 503.58 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 134296668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).