5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C28H27F5N8 — CID 146200012

About 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146200012) has the molecular formula C28H27F5N8 and a molecular weight of 570.57 g/mol. Its IUPAC name is 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 146200012
• Molecular Formula: C28H27F5N8
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.23
• IUPAC Name: 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: CN1CC2CCC(C1)N2Cc1ccc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C(F)(F)F)CC5)n2)nc1
• InChI: InChI=1S/C28H27F5N8/c1-39-13-17-3-4-18(14-39)40(17)12-15-2-6-23(34-10-15)36-27-35-11-20(30)25(38-27)16-8-19(29)26-21(9-16)41-22(28(31,32)33)5-7-24(41)37-26/h2,6,8-11,17-18,22H,3-5,7,12-14H2,1H3,(H,34,35,36,38)
• InChIKey: LFZDJUKTNHXWJN-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 146200012) is 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is CN1CC2CCC(C1)N2Cc1ccc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C(F)(F)F)CC5)n2)nc1.

What is the InChIKey of 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is LFZDJUKTNHXWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N8/c1-39-13-17-3-4-18(14-39)40(17)12-15-2-6-23(34-10-15)36-27-35-11-20(30)25(38-27)16-8-19(29)26-21(9-16)41-22(28(31,32)33)5-7-24(41)37-26/h2,6,8-11,17-18,22H,3-5,7,12-14H2,1H3,(H,34,35,36,38).

What are the key properties of 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 570.57 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146200012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).