3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile

C25H20F3N5O2 — CID 122632097

About 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile

3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile (PubChem CID 122632097) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile
• PubChem CID: 122632097
• Molecular Formula: C25H20F3N5O2
• Molecular Weight: 479.46 g/mol
• Exact Mass: 479.16
• IUPAC Name: 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile
• SMILES: CC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H](c2c(C#N)cccc2OC(F)F)C[C@H]4F)cn1
• InChI: InChI=1S/C25H20F3N5O2/c1-25(2,34)23-30-11-15(12-31-23)13-6-7-17-18(8-13)33-19(9-16(26)22(33)32-17)21-14(10-29)4-3-5-20(21)35-24(27)28/h3-8,11-12,16,19,24,34H,9H2,1-2H3/t16-,19-/m1/s1
• InChIKey: QMKNKDAJJWFYRM-VQIMIIECSA-N
• XLogP: 5.20
• TPSA: 96.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile?

The IUPAC name of 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile (CID 122632097) is 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile.

What is the SMILES notation for 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile?

The canonical SMILES for 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile is CC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H](c2c(C#N)cccc2OC(F)F)C[C@H]4F)cn1.

What is the InChIKey of 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile?

The InChIKey is QMKNKDAJJWFYRM-VQIMIIECSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-25(2,34)23-30-11-15(12-31-23)13-6-7-17-18(8-13)33-19(9-16(26)22(33)32-17)21-14(10-29)4-3-5-20(21)35-24(27)28/h3-8,11-12,16,19,24,34H,9H2,1-2H3/t16-,19-/m1/s1.

What are the key properties of 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile?

3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile has a molecular weight of 479.46 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile is sourced from PubChem (CID 122632097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).