2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide

C22H21ClN8O — CID 71003592

About 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide

2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide (PubChem CID 71003592) has the molecular formula C22H21ClN8O and a molecular weight of 448.92 g/mol. Its IUPAC name is 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide
• PubChem CID: 71003592
• Molecular Formula: C22H21ClN8O
• Molecular Weight: 448.92 g/mol
• Exact Mass: 448.15
• IUPAC Name: 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide
• SMILES: Cc1nnc2n1-c1ccc(-c3cnn(CC(N)=O)c3)cc1N(c1ccc(Cl)cn1)C[C@H]2C
• InChI: InChI=1S/C22H21ClN8O/c1-13-10-30(21-6-4-17(23)9-25-21)19-7-15(16-8-26-29(11-16)12-20(24)32)3-5-18(19)31-14(2)27-28-22(13)31/h3-9,11,13H,10,12H2,1-2H3,(H2,24,32)/t13-/m1/s1
• InChIKey: QCGQAMCCTULJAX-CYBMUJFWSA-N
• XLogP: 3.23
• TPSA: 107.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.92
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide?

The IUPAC name of 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide (CID 71003592) is 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide.

What is the SMILES notation for 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide?

The canonical SMILES for 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide is Cc1nnc2n1-c1ccc(-c3cnn(CC(N)=O)c3)cc1N(c1ccc(Cl)cn1)C[C@H]2C.

What is the InChIKey of 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide?

The InChIKey is QCGQAMCCTULJAX-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21ClN8O/c1-13-10-30(21-6-4-17(23)9-25-21)19-7-15(16-8-26-29(11-16)12-20(24)32)3-5-18(19)31-14(2)27-28-22(13)31/h3-9,11,13H,10,12H2,1-2H3,(H2,24,32)/t13-/m1/s1.

What are the key properties of 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide?

2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide has a molecular weight of 448.92 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 71003592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).