6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole

C28H31F2N7 — CID 135162569

About 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole

6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole (PubChem CID 135162569) has the molecular formula C28H31F2N7 and a molecular weight of 503.60 g/mol. Its IUPAC name is 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole.

Molecular Properties

• Compound Name: 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
• PubChem CID: 135162569
• Molecular Formula: C28H31F2N7
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.26
• IUPAC Name: 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
• SMILES: Cc1nc2c(F)cc(-c3cc(CCc4ncc(CN5C[C@H]6CN[C@H]6C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H31F2N7/c1-16(2)37-17(3)35-28-23(29)6-19(7-26(28)37)22-8-21(31-12-24(22)30)4-5-27-33-9-18(10-34-27)13-36-14-20-11-32-25(20)15-36/h6-10,12,16,20,25,32H,4-5,11,13-15H2,1-3H3/t20-,25+/m1/s1
• InChIKey: XGTHHFSDTFPPIR-NLFFAJNJSA-N
• XLogP: 4.24
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?

The IUPAC name of 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole (CID 135162569) is 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole.

What is the SMILES notation for 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?

The canonical SMILES for 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole is Cc1nc2c(F)cc(-c3cc(CCc4ncc(CN5C[C@H]6CN[C@H]6C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?

The InChIKey is XGTHHFSDTFPPIR-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H31F2N7/c1-16(2)37-17(3)35-28-23(29)6-19(7-26(28)37)22-8-21(31-12-24(22)30)4-5-27-33-9-18(10-34-27)13-36-14-20-11-32-25(20)15-36/h6-10,12,16,20,25,32H,4-5,11,13-15H2,1-3H3/t20-,25+/m1/s1.

What are the key properties of 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?

6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole has a molecular weight of 503.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 135162569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).