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

C24H24ClF2N7 — CID 137486788

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

8-chloro-5-(2,2-difluorocyclopropyl)-1-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486788) has the molecular formula C24H24ClF2N7 and a molecular weight of 483.95 g/mol. Its IUPAC name is 8-chloro-5-(2,2-difluorocyclopropyl)-1-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-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-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137486788
• Molecular Formula: C24H24ClF2N7
• Molecular Weight: 483.95 g/mol
• Exact Mass: 483.17
• IUPAC Name: 8-chloro-5-(2,2-difluorocyclopropyl)-1-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1cnc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C4CC4(F)F)C5)C3)C2)nc1
• InChI: InChI=1S/C24H24ClF2N7/c1-14-8-28-22(29-9-14)33-12-23(13-33)5-16(6-23)21-31-30-20-11-32(19-7-24(19,26)27)10-15-4-17(25)2-3-18(15)34(20)21/h2-4,8-9,16,19H,5-7,10-13H2,1H3
• InChIKey: MQWDAVWOTRMMDC-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(2,2-difluorocyclopropyl)-1-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-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-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486788) is 8-chloro-5-(2,2-difluorocyclopropyl)-1-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-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-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-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-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1cnc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C4CC4(F)F)C5)C3)C2)nc1.

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

The InChIKey is MQWDAVWOTRMMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N7/c1-14-8-28-22(29-9-14)33-12-23(13-33)5-16(6-23)21-31-30-20-11-32(19-7-24(19,26)27)10-15-4-17(25)2-3-18(15)34(20)21/h2-4,8-9,16,19H,5-7,10-13H2,1H3.

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

8-chloro-5-(2,2-difluorocyclopropyl)-1-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 483.95 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-(2,2-difluorocyclopropyl)-1-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137486788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).