6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile

C25H23ClF2N8 — CID 167389530

About 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile

6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile (PubChem CID 167389530) has the molecular formula C25H23ClF2N8 and a molecular weight of 508.96 g/mol. Its IUPAC name is 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile
• PubChem CID: 167389530
• Molecular Formula: C25H23ClF2N8
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.17
• IUPAC Name: 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile
• SMILES: N#Cc1nc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC2(F)CC2)C4)C3)ccc1F
• InChI: InChI=1S/C25H23ClF2N8/c26-17-1-3-20-16(7-17)9-33(15-25(28)5-6-25)10-22-31-32-23(36(20)22)35-13-24(14-35)11-34(12-24)21-4-2-18(27)19(8-29)30-21/h1-4,7H,5-6,9-15H2
• InChIKey: IXYZBOSKMWIQDI-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 77.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile?

The IUPAC name of 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile (CID 167389530) is 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile.

What is the SMILES notation for 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile?

The canonical SMILES for 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile is N#Cc1nc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC2(F)CC2)C4)C3)ccc1F.

What is the InChIKey of 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile?

The InChIKey is IXYZBOSKMWIQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N8/c26-17-1-3-20-16(7-17)9-33(15-25(28)5-6-25)10-22-31-32-23(36(20)22)35-13-24(14-35)11-34(12-24)21-4-2-18(27)19(8-29)30-21/h1-4,7H,5-6,9-15H2.

What are the key properties of 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile?

6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile has a molecular weight of 508.96 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 167389530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).