tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C30H32F2N4O4 — CID 90443151

About tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90443151) has the molecular formula C30H32F2N4O4 and a molecular weight of 550.61 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90443151
• Molecular Formula: C30H32F2N4O4
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.24
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CN1C(=O)Cc2ccc(-c3cc(F)c(CC(C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3)cc21
• InChI: InChI=1S/C30H32F2N4O4/c1-30(2,3)40-29(39)36-21-8-7-18(9-21)27(36)28(38)34-20(15-33)14-22-23(31)10-19(11-24(22)32)16-5-6-17-13-26(37)35(4)25(17)12-16/h5-6,10-12,18,20-21,27H,7-9,13-14H2,1-4H3,(H,34,38)/t18-,20?,21+,27-/m0/s1
• InChIKey: NQFTWBBPQZXPHV-HPZDYWKXSA-N
• XLogP: 4.49
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90443151) is tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN1C(=O)Cc2ccc(-c3cc(F)c(CC(C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3)cc21.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is NQFTWBBPQZXPHV-HPZDYWKXSA-N. The full InChI is InChI=1S/C30H32F2N4O4/c1-30(2,3)40-29(39)36-21-8-7-18(9-21)27(36)28(38)34-20(15-33)14-22-23(31)10-19(11-24(22)32)16-5-6-17-13-26(37)35(4)25(17)12-16/h5-6,10-12,18,20-21,27H,7-9,13-14H2,1-4H3,(H,34,38)/t18-,20?,21+,27-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 550.61 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2,6-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90443151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).