(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione

C29H29F2N5O3 — CID 58286379

About (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione

(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286379) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione
• PubChem CID: 58286379
• Molecular Formula: C29H29F2N5O3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione
• SMILES: CC(C)(C)[C@H](CC(=O)c1cc2cc(F)c(F)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C29H29F2N5O3/c1-29(2,3)18(11-25(37)24-9-15-8-19(30)20(31)12-23(15)32-24)27(38)35-13-17-10-16(35)14-36(17)28(39)26-33-21-6-4-5-7-22(21)34-26/h4-9,12,16-18,32H,10-11,13-14H2,1-3H3,(H,33,34)/t16-,17-,18+/m0/s1
• InChIKey: PUKQGYQOVGPLLZ-OKZBNKHCSA-N
• XLogP: 4.68
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione?

The IUPAC name of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione (CID 58286379) is (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione.

What is the SMILES notation for (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione?

The canonical SMILES for (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione is CC(C)(C)[C@H](CC(=O)c1cc2cc(F)c(F)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1.

What is the InChIKey of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione?

The InChIKey is PUKQGYQOVGPLLZ-OKZBNKHCSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-29(2,3)18(11-25(37)24-9-15-8-19(30)20(31)12-23(15)32-24)27(38)35-13-17-10-16(35)14-36(17)28(39)26-33-21-6-4-5-7-22(21)34-26/h4-9,12,16-18,32H,10-11,13-14H2,1-3H3,(H,33,34)/t16-,17-,18+/m0/s1.

What are the key properties of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione?

(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione has a molecular weight of 533.58 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(5,6-difluoro-1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).