1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one

C29H33FN2O3 — CID 90925049

About 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one

1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one (PubChem CID 90925049) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
• PubChem CID: 90925049
• Molecular Formula: C29H33FN2O3
• Molecular Weight: 476.59 g/mol
• Exact Mass: 476.25
• IUPAC Name: 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
• SMILES: CC(=O)C[C@H]1C[C@@H](C=Cc2c(-c3ccc(F)cc3)c(-c3ccccn3)cn2C(C)C)OC(C)(C)O1
• InChI: InChI=1S/C29H33FN2O3/c1-19(2)32-18-25(26-8-6-7-15-31-26)28(21-9-11-22(30)12-10-21)27(32)14-13-23-17-24(16-20(3)33)35-29(4,5)34-23/h6-15,18-19,23-24H,16-17H2,1-5H3/t23-,24+/m1/s1
• InChIKey: CBYBRNIRNQMITO-RPWUZVMVSA-N
• XLogP: 6.84
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.59
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one?

The IUPAC name of 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one (CID 90925049) is 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one.

What is the SMILES notation for 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one?

The canonical SMILES for 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one is CC(=O)C[C@H]1C[C@@H](C=Cc2c(-c3ccc(F)cc3)c(-c3ccccn3)cn2C(C)C)OC(C)(C)O1.

What is the InChIKey of 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one?

The InChIKey is CBYBRNIRNQMITO-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-19(2)32-18-25(26-8-6-7-15-31-26)28(21-9-11-22(30)12-10-21)27(32)14-13-23-17-24(16-20(3)33)35-29(4,5)34-23/h6-15,18-19,23-24H,16-17H2,1-5H3/t23-,24+/m1/s1.

What are the key properties of 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one?

1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one has a molecular weight of 476.59 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one is sourced from PubChem (CID 90925049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).