(4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

C22H21FN8O3 — CID 118394499

About (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

(4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (PubChem CID 118394499) has the molecular formula C22H21FN8O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.

Molecular Properties

• Compound Name: (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
• PubChem CID: 118394499
• Molecular Formula: C22H21FN8O3
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.17
• IUPAC Name: (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
• SMILES: N#Cc1ccc(COC(=O)N2CCc3cc(C(=O)N4CCc5n[nH]nc5C4)nn3CC2)cc1F
• InChI: InChI=1S/C22H21FN8O3/c23-17-9-14(1-2-15(17)11-24)13-34-22(33)29-5-3-16-10-19(27-31(16)8-7-29)21(32)30-6-4-18-20(12-30)26-28-25-18/h1-2,9-10H,3-8,12-13H2,(H,25,26,28)
• InChIKey: XYXJKFGZOCUJAV-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 133.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?

The IUPAC name of (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (CID 118394499) is (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.

What is the SMILES notation for (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?

The canonical SMILES for (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is N#Cc1ccc(COC(=O)N2CCc3cc(C(=O)N4CCc5n[nH]nc5C4)nn3CC2)cc1F.

What is the InChIKey of (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?

The InChIKey is XYXJKFGZOCUJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O3/c23-17-9-14(1-2-15(17)11-24)13-34-22(33)29-5-3-16-10-19(27-31(16)8-7-29)21(32)30-6-4-18-20(12-30)26-28-25-18/h1-2,9-10H,3-8,12-13H2,(H,25,26,28).

What are the key properties of (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?

(4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate has a molecular weight of 464.46 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-3-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is sourced from PubChem (CID 118394499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).