3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate

C25H20ClF3N4O4 — CID 175080381

About 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate

3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate (PubChem CID 175080381) has the molecular formula C25H20ClF3N4O4 and a molecular weight of 532.91 g/mol. Its IUPAC name is 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate.

Molecular Properties

• Compound Name: 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate
• PubChem CID: 175080381
• Molecular Formula: C25H20ClF3N4O4
• Molecular Weight: 532.91 g/mol
• Exact Mass: 532.11
• IUPAC Name: 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate
• SMILES: Cc1cnc2n1-c1cc(OC(F)(F)F)cc(Cl)c1C(c1ccccn1)=N[C@H]2CCC(=O)OC(=O)C1CC1
• InChI: InChI=1S/C25H20ClF3N4O4/c1-13-12-31-23-18(7-8-20(34)36-24(35)14-5-6-14)32-22(17-4-2-3-9-30-17)21-16(26)10-15(37-25(27,28)29)11-19(21)33(13)23/h2-4,9-12,14,18H,5-8H2,1H3/t18-/m0/s1
• InChIKey: JPUWJKWDSRQHNI-SFHVURJKSA-N
• XLogP: 5.28
• TPSA: 95.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.91
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate?

The IUPAC name of 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate (CID 175080381) is 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate.

What is the SMILES notation for 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate?

The canonical SMILES for 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate is Cc1cnc2n1-c1cc(OC(F)(F)F)cc(Cl)c1C(c1ccccn1)=N[C@H]2CCC(=O)OC(=O)C1CC1.

What is the InChIKey of 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate?

The InChIKey is JPUWJKWDSRQHNI-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20ClF3N4O4/c1-13-12-31-23-18(7-8-20(34)36-24(35)14-5-6-14)32-22(17-4-2-3-9-30-17)21-16(26)10-15(37-25(27,28)29)11-19(21)33(13)23/h2-4,9-12,14,18H,5-8H2,1H3/t18-/m0/s1.

What are the key properties of 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate?

3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate has a molecular weight of 532.91 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-7-chloro-1-methyl-6-pyridin-2-yl-9-(trifluoromethoxy)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyl cyclopropanecarboxylate is sourced from PubChem (CID 175080381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).