(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(4-methyl-1H-indol-2-yl)butane-1,4-dione

C34H35FN4O3 — CID 58286408

About (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(4-methyl-1H-indol-2-yl)butane-1,4-dione

(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(4-methyl-1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286408) has the molecular formula C34H35FN4O3 and a molecular weight of 566.68 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(4-methyl-1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(4-methyl-1H-indol-2-yl)butane-1,4-dione
• PubChem CID: 58286408
• Molecular Formula: C34H35FN4O3
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.27
• IUPAC Name: (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(4-methyl-1H-indol-2-yl)butane-1,4-dione
• SMILES: Cc1cccc2[nH]c(C(=O)C[C@H](C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)c3ccc(-c4ccccc4F)cn3)C(C)(C)C)cc12
• InChI: InChI=1S/C34H35FN4O3/c1-20-8-7-11-28-25(20)15-30(37-28)31(40)16-26(34(2,3)4)32(41)38-18-23-14-22(38)19-39(23)33(42)29-13-12-21(17-36-29)24-9-5-6-10-27(24)35/h5-13,15,17,22-23,26,37H,14,16,18-19H2,1-4H3/t22-,23-,26+/m0/s1
• InChIKey: GARVXSKDCKAVPO-JCYRPKCISA-N
• XLogP: 6.04
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(4-methyl-1H-indol-2-yl)butane-1,4-dione (CID 58286408) is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(4-methyl-1H-indol-2-yl)butane-1,4-dione.

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

The canonical SMILES for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(4-methyl-1H-indol-2-yl)butane-1,4-dione is Cc1cccc2[nH]c(C(=O)C[C@H](C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)c3ccc(-c4ccccc4F)cn3)C(C)(C)C)cc12.

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

The InChIKey is GARVXSKDCKAVPO-JCYRPKCISA-N. The full InChI is InChI=1S/C34H35FN4O3/c1-20-8-7-11-28-25(20)15-30(37-28)31(40)16-26(34(2,3)4)32(41)38-18-23-14-22(38)19-39(23)33(42)29-13-12-21(17-36-29)24-9-5-6-10-27(24)35/h5-13,15,17,22-23,26,37H,14,16,18-19H2,1-4H3/t22-,23-,26+/m0/s1.

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

(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(4-methyl-1H-indol-2-yl)butane-1,4-dione has a molecular weight of 566.68 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(4-methyl-1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).