[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone

C28H32FN3O4 — CID 122574039

IUPAC[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone
SMILESCC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C4CC(O)C4)CC3(C)C)oc12
InChIInChI=1S/C28H32FN3O4/c1-16(2)21-13-22(17-5-7-19(29)8-6-17)30-23-14-24(36-25(21)23)27(35)32-10-9-31(15-28(32,3)4)26(34)18-11-20(33)12-18/h5-8,13-14,16,18,20,33H,9-12,15H2,1-4H3
InChIKeyTWSWTOSTEWMWEL-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.59
Rot. Bonds4

About [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone

[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone (PubChem CID 122574039) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone
PubChem CID122574039
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone
SMILESCC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C4CC(O)C4)CC3(C)C)oc12
InChIInChI=1S/C28H32FN3O4/c1-16(2)21-13-22(17-5-7-19(29)8-6-17)30-23-14-24(36-25(21)23)27(35)32-10-9-31(15-28(32,3)4)26(34)18-11-20(33)12-18/h5-8,13-14,16,18,20,33H,9-12,15H2,1-4H3
InChIKeyTWSWTOSTEWMWEL-UHFFFAOYSA-N
XLogP4.59
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone?
The IUPAC name of [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone (CID 122574039) is [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone.
What is the SMILES notation for [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone?
The canonical SMILES for [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone is CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C4CC(O)C4)CC3(C)C)oc12.
What is the InChIKey of [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone?
The InChIKey is TWSWTOSTEWMWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-16(2)21-13-22(17-5-7-19(29)8-6-17)30-23-14-24(36-25(21)23)27(35)32-10-9-31(15-28(32,3)4)26(34)18-11-20(33)12-18/h5-8,13-14,16,18,20,33H,9-12,15H2,1-4H3.
What are the key properties of [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone?
[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone has a molecular weight of 493.58 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxycyclobutyl)methanone is sourced from PubChem (CID 122574039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).