[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

C26H24Cl2F2N6O3 — CID 170756570

About [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (PubChem CID 170756570) has the molecular formula C26H24Cl2F2N6O3 and a molecular weight of 577.42 g/mol. Its IUPAC name is [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.

Molecular Properties

• Compound Name: [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
• PubChem CID: 170756570
• Molecular Formula: C26H24Cl2F2N6O3
• Molecular Weight: 577.42 g/mol
• Exact Mass: 576.13
• IUPAC Name: [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
• SMILES: CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3ncccn3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1
• InChI: InChI=1S/C26H24Cl2F2N6O3/c1-24(2)9-15(24)21(37)36-12-25(13-36)11-35(22(38)19-31-6-3-7-32-19)10-16(25)20-33-34-23(39-20)26(29,30)14-4-5-17(27)18(28)8-14/h3-8,15-16H,9-13H2,1-2H3/t15-,16?/m1/s1
• InChIKey: HQBAEKDQPQQWIO-AAFJCEBUSA-N
• XLogP: 4.42
• TPSA: 105.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.42
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?

The IUPAC name of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (CID 170756570) is [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.

What is the SMILES notation for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?

The canonical SMILES for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3ncccn3)CC2c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C1.

What is the InChIKey of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?

The InChIKey is HQBAEKDQPQQWIO-AAFJCEBUSA-N. The full InChI is InChI=1S/C26H24Cl2F2N6O3/c1-24(2)9-15(24)21(37)36-12-25(13-36)11-35(22(38)19-31-6-3-7-32-19)10-16(25)20-33-34-23(39-20)26(29,30)14-4-5-17(27)18(28)8-14/h3-8,15-16H,9-13H2,1-2H3/t15-,16?/m1/s1.

What are the key properties of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?

[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone has a molecular weight of 577.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(pyrimidine-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is sourced from PubChem (CID 170756570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).