[1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid

C28H30F4N6O5 — CID 146348372

About [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid

[1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid (PubChem CID 146348372) has the molecular formula C28H30F4N6O5 and a molecular weight of 606.58 g/mol. Its IUPAC name is [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid
• PubChem CID: 146348372
• Molecular Formula: C28H30F4N6O5
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.22
• IUPAC Name: [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid
• SMILES: O=C(O)NC(CCC=CC(=O)N1CCCC1)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O
• InChI: InChI=1S/C28H30F4N6O5/c29-18-14-17(9-10-28(30,31)32)24-21(15-18)33-22(36-24)16-38-13-5-7-20(26(38)41)34-25(40)19(35-27(42)43)6-1-2-8-23(39)37-11-3-4-12-37/h2,5,7-8,13-15,19,35H,1,3-4,6,9-12,16H2,(H,33,36)(H,34,40)(H,42,43)
• InChIKey: FKXJEPBYHCNKJJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 149.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid?

The IUPAC name of [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid (CID 146348372) is [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid.

What is the SMILES notation for [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid?

The canonical SMILES for [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid is O=C(O)NC(CCC=CC(=O)N1CCCC1)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O.

What is the InChIKey of [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid?

The InChIKey is FKXJEPBYHCNKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6O5/c29-18-14-17(9-10-28(30,31)32)24-21(15-18)33-22(36-24)16-38-13-5-7-20(26(38)41)34-25(40)19(35-27(42)43)6-1-2-8-23(39)37-11-3-4-12-37/h2,5,7-8,13-15,19,35H,1,3-4,6,9-12,16H2,(H,33,36)(H,34,40)(H,42,43).

What are the key properties of [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid?

[1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid has a molecular weight of 606.58 g/mol, XLogP of 3.94, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146348372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).