2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile

C28H26ClF2N7O2 — CID 168756876

About 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile

2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile (PubChem CID 168756876) has the molecular formula C28H26ClF2N7O2 and a molecular weight of 566.01 g/mol. Its IUPAC name is 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
• PubChem CID: 168756876
• Molecular Formula: C28H26ClF2N7O2
• Molecular Weight: 566.01 g/mol
• Exact Mass: 565.18
• IUPAC Name: 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
• SMILES: CCN1C(=O)N(c2c(F)cc(NCCNCC3CCC(=O)N3)cc2F)c2cc(C#N)ccc2-c2cc(Cl)cnc21
• InChI: InChI=1S/C28H26ClF2N7O2/c1-2-37-27-21(10-17(29)14-35-27)20-5-3-16(13-32)9-24(20)38(28(37)40)26-22(30)11-19(12-23(26)31)34-8-7-33-15-18-4-6-25(39)36-18/h3,5,9-12,14,18,33-34H,2,4,6-8,15H2,1H3,(H,36,39)
• InChIKey: DVNNODCPFAQFNP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 113.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.01
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?

The IUPAC name of 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile (CID 168756876) is 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile.

What is the SMILES notation for 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?

The canonical SMILES for 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile is CCN1C(=O)N(c2c(F)cc(NCCNCC3CCC(=O)N3)cc2F)c2cc(C#N)ccc2-c2cc(Cl)cnc21.

What is the InChIKey of 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?

The InChIKey is DVNNODCPFAQFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N7O2/c1-2-37-27-21(10-17(29)14-35-27)20-5-3-16(13-32)9-24(20)38(28(37)40)26-22(30)11-19(12-23(26)31)34-8-7-33-15-18-4-6-25(39)36-18/h3,5,9-12,14,18,33-34H,2,4,6-8,15H2,1H3,(H,36,39).

What are the key properties of 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?

2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile has a molecular weight of 566.01 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile is sourced from PubChem (CID 168756876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).