1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

C25H28FN3O4 — CID 122573953

IUPAC1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C(C)(C)O)CC3(C)C)oc12
InChIInChI=1S/C25H28FN3O4/c1-15-12-18(16-6-8-17(26)9-7-16)27-19-13-20(33-21(15)19)22(30)29-11-10-28(14-24(29,2)3)23(31)25(4,5)32/h6-9,12-13,32H,10-11,14H2,1-5H3
InChIKeyHRGAHUVSKKZQAE-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.78
Rot. Bonds3

About 1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 122573953) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID122573953
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C(C)(C)O)CC3(C)C)oc12
InChIInChI=1S/C25H28FN3O4/c1-15-12-18(16-6-8-17(26)9-7-16)27-19-13-20(33-21(15)19)22(30)29-11-10-28(14-24(29,2)3)23(31)25(4,5)32/h6-9,12-13,32H,10-11,14H2,1-5H3
InChIKeyHRGAHUVSKKZQAE-UHFFFAOYSA-N
XLogP3.78
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 122573953) is 1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is Cc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C(C)(C)O)CC3(C)C)oc12.
What is the InChIKey of 1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is HRGAHUVSKKZQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-15-12-18(16-6-8-17(26)9-7-16)27-19-13-20(33-21(15)19)22(30)29-11-10-28(14-24(29,2)3)23(31)25(4,5)32/h6-9,12-13,32H,10-11,14H2,1-5H3.
What are the key properties of 1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 453.51 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-fluorophenyl)-7-methylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 122573953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).