1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol

C24H28FN3O — CID 44404355

IUPAC1-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]butan-2-ol
SMILESCCC(CN1CCC(CC1)C2=CC(=C(N2)C3=CC=C(C=C3)F)C4=CC=NC=C4)O
InChIInChI=1S/C24H28FN3O/c1-2-21(29)16-28-13-9-18(10-14-28)23-15-22(17-7-11-26-12-8-17)24(27-23)19-3-5-20(25)6-4-19/h3-8,11-12,15,18,21,27,29H,2,9-10,13-14,16H2,1H3
InChIKeyZCXGVZVTEWOJMU-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.90
Rot. Bonds6

About 1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol

1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol (PubChem CID 44404355) has the molecular formula C24H28FN3O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]butan-2-ol.

Molecular Properties

Compound Name1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol
PubChem CID44404355
Molecular FormulaC24H28FN3O
Molecular Weight393.50 g/mol
Exact Mass393.22
IUPAC Name1-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]butan-2-ol
SMILESCCC(CN1CCC(CC1)C2=CC(=C(N2)C3=CC=C(C=C3)F)C4=CC=NC=C4)O
InChIInChI=1S/C24H28FN3O/c1-2-21(29)16-28-13-9-18(10-14-28)23-15-22(17-7-11-26-12-8-17)24(27-23)19-3-5-20(25)6-4-19/h3-8,11-12,15,18,21,27,29H,2,9-10,13-14,16H2,1H3
InChIKeyZCXGVZVTEWOJMU-UHFFFAOYSA-N
XLogP3.90
TPSA52.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity485

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol?
The IUPAC name of 1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol (CID 44404355) is 1-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]butan-2-ol.
What is the SMILES notation for 1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol?
The canonical SMILES for 1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol is CCC(CN1CCC(CC1)C2=CC(=C(N2)C3=CC=C(C=C3)F)C4=CC=NC=C4)O.
What is the InChIKey of 1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol?
The InChIKey is ZCXGVZVTEWOJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-2-21(29)16-28-13-9-18(10-14-28)23-15-22(17-7-11-26-12-8-17)24(27-23)19-3-5-20(25)6-4-19/h3-8,11-12,15,18,21,27,29H,2,9-10,13-14,16H2,1H3.
What are the key properties of 1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol?
1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol has a molecular weight of 393.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol is sourced from PubChem (CID 44404355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).