8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H22ClF3N8 — CID 167390035

About 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 167390035) has the molecular formula C23H22ClF3N8 and a molecular weight of 502.93 g/mol. Its IUPAC name is 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 167390035
• Molecular Formula: C23H22ClF3N8
• Molecular Weight: 502.93 g/mol
• Exact Mass: 502.16
• IUPAC Name: 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1nc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2CC2(F)F)C4)C3)ncc1F
• InChI: InChI=1S/C23H22ClF3N8/c1-13-16(25)6-28-20(29-13)33-9-22(10-33)11-34(12-22)21-31-30-19-8-32(18-5-23(18,26)27)7-14-4-15(24)2-3-17(14)35(19)21/h2-4,6,18H,5,7-12H2,1H3
• InChIKey: IJIRPIGFRVXLQB-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 66.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 167390035) is 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2CC2(F)F)C4)C3)ncc1F.

What is the InChIKey of 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is IJIRPIGFRVXLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N8/c1-13-16(25)6-28-20(29-13)33-9-22(10-33)11-34(12-22)21-31-30-19-8-32(18-5-23(18,26)27)7-14-4-15(24)2-3-17(14)35(19)21/h2-4,6,18H,5,7-12H2,1H3.

What are the key properties of 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 502.93 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 167390035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).