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

C23H20ClF2N9 — CID 167389571

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

2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile (PubChem CID 167389571) has the molecular formula C23H20ClF2N9 and a molecular weight of 495.93 g/mol. Its IUPAC name is 2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
• PubChem CID: 167389571
• Molecular Formula: C23H20ClF2N9
• Molecular Weight: 495.93 g/mol
• Exact Mass: 495.15
• IUPAC Name: 2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
• SMILES: N#Cc1ccnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2CC2(F)F)C4)C3)n1
• InChI: InChI=1S/C23H20ClF2N9/c24-15-1-2-17-14(5-15)8-32(18-6-23(18,25)26)9-19-30-31-21(35(17)19)34-12-22(13-34)10-33(11-22)20-28-4-3-16(7-27)29-20/h1-5,18H,6,8-13H2
• InChIKey: CLQXOHLPROLJMI-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 90.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.93
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile (CID 167389571) is 2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile.

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

The canonical SMILES for 2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(C2CC2(F)F)C4)C3)n1.

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

The InChIKey is CLQXOHLPROLJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N9/c24-15-1-2-17-14(5-15)8-32(18-6-23(18,25)26)9-19-30-31-21(35(17)19)34-12-22(13-34)10-33(11-22)20-28-4-3-16(7-27)29-20/h1-5,18H,6,8-13H2.

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

2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile has a molecular weight of 495.93 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 167389571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).