4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid

C28H29ClF3N5O3 — CID 168756816

About 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid

4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid (PubChem CID 168756816) has the molecular formula C28H29ClF3N5O3 and a molecular weight of 576.02 g/mol. Its IUPAC name is 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid
• PubChem CID: 168756816
• Molecular Formula: C28H29ClF3N5O3
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.19
• IUPAC Name: 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid
• SMILES: Cc1cc(Cl)cc2c1-c1cc(F)cnc1N(C(C)C)C(=O)N2c1c(F)cc(NCCNCCCC(=O)O)cc1F
• InChI: InChI=1S/C28H29ClF3N5O3/c1-15(2)36-27-20(11-18(30)14-35-27)25-16(3)9-17(29)10-23(25)37(28(36)40)26-21(31)12-19(13-22(26)32)34-8-7-33-6-4-5-24(38)39/h9-15,33-34H,4-8H2,1-3H3,(H,38,39)
• InChIKey: SAOTYTXRKRBLJP-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid?

The IUPAC name of 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid (CID 168756816) is 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid.

What is the SMILES notation for 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid?

The canonical SMILES for 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid is Cc1cc(Cl)cc2c1-c1cc(F)cnc1N(C(C)C)C(=O)N2c1c(F)cc(NCCNCCCC(=O)O)cc1F.

What is the InChIKey of 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid?

The InChIKey is SAOTYTXRKRBLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3/c1-15(2)36-27-20(11-18(30)14-35-27)25-16(3)9-17(29)10-23(25)37(28(36)40)26-21(31)12-19(13-22(26)32)34-8-7-33-6-4-5-24(38)39/h9-15,33-34H,4-8H2,1-3H3,(H,38,39).

What are the key properties of 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid?

4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid has a molecular weight of 576.02 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid is sourced from PubChem (CID 168756816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).