6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile

C24H22ClFN8 — CID 137486980

About 6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile

6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile (PubChem CID 137486980) has the molecular formula C24H22ClFN8 and a molecular weight of 476.95 g/mol. Its IUPAC name is 6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile
• PubChem CID: 137486980
• Molecular Formula: C24H22ClFN8
• Molecular Weight: 476.95 g/mol
• Exact Mass: 476.16
• IUPAC Name: 6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile
• SMILES: CC(C#N)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccc(F)c(C#N)n3)CC2)C1
• InChI: InChI=1S/C24H22ClFN8/c1-15(11-27)33-13-17-10-18(25)2-4-21(17)34-23(14-33)30-31-24(34)16-6-8-32(9-7-16)22-5-3-19(26)20(12-28)29-22/h2-5,10,15-16H,6-9,13-14H2,1H3
• InChIKey: UESSUCYZNOZEAL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 97.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.95
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile (CID 137486980) is 6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile.

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

The canonical SMILES for 6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile is CC(C#N)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccc(F)c(C#N)n3)CC2)C1.

What is the InChIKey of 6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile?

The InChIKey is UESSUCYZNOZEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN8/c1-15(11-27)33-13-17-10-18(25)2-4-21(17)34-23(14-33)30-31-24(34)16-6-8-32(9-7-16)22-5-3-19(26)20(12-28)29-22/h2-5,10,15-16H,6-9,13-14H2,1H3.

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

6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile has a molecular weight of 476.95 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[8-chloro-5-(1-cyanoethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-3-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 137486980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).