10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)

C25H29F8N5O5 — CID 155858268

About 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)

10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155858268) has the molecular formula C25H29F8N5O5 and a molecular weight of 631.52 g/mol. Its IUPAC name is 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155858268
• Molecular Formula: C25H29F8N5O5
• Molecular Weight: 631.52 g/mol
• Exact Mass: 631.20
• IUPAC Name: 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CN2CCCC3(CN(Cc4cncn4C)CC(F)(F)C3)C2=O)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27F2N5O.2C2HF3O2/c1-16-5-3-6-17(25-16)10-28-8-4-7-20(19(28)29)12-21(22,23)14-27(13-20)11-18-9-24-15-26(18)2;2*3-2(4,5)1(6)7/h3,5-6,9,15H,4,7-8,10-14H2,1-2H3;2*(H,6,7)
• InChIKey: MPENRCRHWWELLY-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.52
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155858268) is 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CCCC3(CN(Cc4cncn4C)CC(F)(F)C3)C2=O)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MPENRCRHWWELLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O.2C2HF3O2/c1-16-5-3-6-17(25-16)10-28-8-4-7-20(19(28)29)12-21(22,23)14-27(13-20)11-18-9-24-15-26(18)2;2*3-2(4,5)1(6)7/h3,5-6,9,15H,4,7-8,10-14H2,1-2H3;2*(H,6,7).

What are the key properties of 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)?

10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 631.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155858268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).