tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C33H38F3N3O5S — CID 149421471

About tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 149421471) has the molecular formula C33H38F3N3O5S and a molecular weight of 645.74 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 149421471
• Molecular Formula: C33H38F3N3O5S
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.25
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@H](C#N)Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)cc1F
• InChI: InChI=1S/C33H38F3N3O5S/c1-32(2,3)44-31(41)39-26-9-6-25(18-26)30(39)29(40)17-21(20-37)16-24-5-4-23(19-28(24)34)22-7-10-27(11-8-22)45(42,43)38-14-12-33(35,36)13-15-38/h4-5,7-8,10-11,19,21,25-26,30H,6,9,12-18H2,1-3H3/t21-,25+,26-,30+/m1/s1
• InChIKey: YTGDZVHWWRCQDE-FSJRYDECSA-N
• XLogP: 6.34
• TPSA: 107.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 149421471) is tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@H](C#N)Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)cc1F.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is YTGDZVHWWRCQDE-FSJRYDECSA-N. The full InChI is InChI=1S/C33H38F3N3O5S/c1-32(2,3)44-31(41)39-26-9-6-25(18-26)30(39)29(40)17-21(20-37)16-24-5-4-23(19-28(24)34)22-7-10-27(11-8-22)45(42,43)38-14-12-33(35,36)13-15-38/h4-5,7-8,10-11,19,21,25-26,30H,6,9,12-18H2,1-3H3/t21-,25+,26-,30+/m1/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 645.74 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 149421471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).