1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone

C25H28FN5O2 — CID 53244376

IUPAC1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(c2ncc(F)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2cccc3ccoc23)CC1
InChIInChI=1S/C25H28FN5O2/c1-17-14-30(25-27-12-21(26)13-28-25)15-18(2)31(17)16-23(32)29-9-6-19(7-10-29)22-5-3-4-20-8-11-33-24(20)22/h3-6,8,11-13,17-18H,7,9-10,14-16H2,1-2H3/t17-,18+
InChIKeyGIIGGUIAGGMQOD-HDICACEKSA-N
MW449.53 g/mol
LogP3.58
Rot. Bonds4

About 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone

1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone (PubChem CID 53244376) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone
PubChem CID53244376
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(c2ncc(F)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2cccc3ccoc23)CC1
InChIInChI=1S/C25H28FN5O2/c1-17-14-30(25-27-12-21(26)13-28-25)15-18(2)31(17)16-23(32)29-9-6-19(7-10-29)22-5-3-4-20-8-11-33-24(20)22/h3-6,8,11-13,17-18H,7,9-10,14-16H2,1-2H3/t17-,18+
InChIKeyGIIGGUIAGGMQOD-HDICACEKSA-N
XLogP3.58
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone (CID 53244376) is 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(c2ncc(F)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2cccc3ccoc23)CC1.
What is the InChIKey of 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone?
The InChIKey is GIIGGUIAGGMQOD-HDICACEKSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-17-14-30(25-27-12-21(26)13-28-25)15-18(2)31(17)16-23(32)29-9-6-19(7-10-29)22-5-3-4-20-8-11-33-24(20)22/h3-6,8,11-13,17-18H,7,9-10,14-16H2,1-2H3/t17-,18+.
What are the key properties of 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone?
1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone has a molecular weight of 449.53 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2S,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 53244376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).