[1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol

C28H28F3N5O2 — CID 139456336

About [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol

[1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol (PubChem CID 139456336) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol
• PubChem CID: 139456336
• Molecular Formula: C28H28F3N5O2
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.22
• IUPAC Name: [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol
• SMILES: CC1(CO)CCN(c2ncc(-c3cc4c(cc3F)nc3n4C(c4ccccc4OC(F)F)CC3)cn2)CC1
• InChI: InChI=1S/C28H28F3N5O2/c1-28(16-37)8-10-35(11-9-28)27-32-14-17(15-33-27)19-12-23-21(13-20(19)29)34-25-7-6-22(36(23)25)18-4-2-3-5-24(18)38-26(30)31/h2-5,12-15,22,26,37H,6-11,16H2,1H3
• InChIKey: PPZLQRJKRRYMFD-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 76.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol?

The IUPAC name of [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol (CID 139456336) is [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol.

What is the SMILES notation for [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol?

The canonical SMILES for [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol is CC1(CO)CCN(c2ncc(-c3cc4c(cc3F)nc3n4C(c4ccccc4OC(F)F)CC3)cn2)CC1.

What is the InChIKey of [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol?

The InChIKey is PPZLQRJKRRYMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-28(16-37)8-10-35(11-9-28)27-32-14-17(15-33-27)19-12-23-21(13-20(19)29)34-25-7-6-22(36(23)25)18-4-2-3-5-24(18)38-26(30)31/h2-5,12-15,22,26,37H,6-11,16H2,1H3.

What are the key properties of [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol?

[1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 523.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 139456336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).