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

C27H28FN5O3 — CID 134296617

IUPAC4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(c4cn[nH]c4)C(=O)C3(C)C)oc12
InChIInChI=1S/C27H28FN5O3/c1-26(2,3)19-12-20(16-6-8-17(28)9-7-16)31-21-13-22(36-23(19)21)24(34)33-11-10-32(18-14-29-30-15-18)25(35)27(33,4)5/h6-9,12-15H,10-11H2,1-5H3,(H,29,30)
InChIKeySHBGPYYTBBTPMZ-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.92
Rot. Bonds3

About 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(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-(1H-pyrazol-4-yl)piperazin-2-one (PubChem CID 134296617) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(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-(1H-pyrazol-4-yl)piperazin-2-one
PubChem CID134296617
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(c4cn[nH]c4)C(=O)C3(C)C)oc12
InChIInChI=1S/C27H28FN5O3/c1-26(2,3)19-12-20(16-6-8-17(28)9-7-16)31-21-13-22(36-23(19)21)24(34)33-11-10-32(18-14-29-30-15-18)25(35)27(33,4)5/h6-9,12-15H,10-11H2,1-5H3,(H,29,30)
InChIKeySHBGPYYTBBTPMZ-UHFFFAOYSA-N
XLogP4.92
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(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-(1H-pyrazol-4-yl)piperazin-2-one (CID 134296617) is 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(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-(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-(1H-pyrazol-4-yl)piperazin-2-one is CC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(c4cn[nH]c4)C(=O)C3(C)C)oc12.
What is the InChIKey of 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one?
The InChIKey is SHBGPYYTBBTPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-26(2,3)19-12-20(16-6-8-17(28)9-7-16)31-21-13-22(36-23(19)21)24(34)33-11-10-32(18-14-29-30-15-18)25(35)27(33,4)5/h6-9,12-15H,10-11H2,1-5H3,(H,29,30).
What are the key properties of 4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(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-(1H-pyrazol-4-yl)piperazin-2-one has a molecular weight of 489.55 g/mol, XLogP of 4.92, 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-(1H-pyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 134296617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).