4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine

C25H21F4N5O2 — CID 139450340

About 4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine

4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine (PubChem CID 139450340) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine
• PubChem CID: 139450340
• Molecular Formula: C25H21F4N5O2
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.16
• IUPAC Name: 4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine
• SMILES: Fc1cc2nc3n(c2cc1-c1cnc(N2CCOCC2)nc1)[C@@H](c1ccccc1OC(F)F)CC3F
• InChI: InChI=1S/C25H21F4N5O2/c26-17-10-19-21(9-16(17)14-12-30-25(31-13-14)33-5-7-35-8-6-33)34-20(11-18(27)23(34)32-19)15-3-1-2-4-22(15)36-24(28)29/h1-4,9-10,12-13,18,20,24H,5-8,11H2/t18?,20-/m1/s1
• InChIKey: QFEUCWBQYVGSJR-ROPPNANJSA-N
• XLogP: 5.07
• TPSA: 65.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine (CID 139450340) is 4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine.

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

The canonical SMILES for 4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine is Fc1cc2nc3n(c2cc1-c1cnc(N2CCOCC2)nc1)[C@@H](c1ccccc1OC(F)F)CC3F.

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

The InChIKey is QFEUCWBQYVGSJR-ROPPNANJSA-N. The full InChI is InChI=1S/C25H21F4N5O2/c26-17-10-19-21(9-16(17)14-12-30-25(31-13-14)33-5-7-35-8-6-33)34-20(11-18(27)23(34)32-19)15-3-1-2-4-22(15)36-24(28)29/h1-4,9-10,12-13,18,20,24H,5-8,11H2/t18?,20-/m1/s1.

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

4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine has a molecular weight of 499.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 139450340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).