tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate

C26H30FN7O3 — CID 135301452

About tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate

tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate (PubChem CID 135301452) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate
• PubChem CID: 135301452
• Molecular Formula: C26H30FN7O3
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.24
• IUPAC Name: tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2[C@@H]3[C@H](n4nc(-c5cnn(Cc6ccc(F)cc6)c5)c(C(N)=O)c4N)C[C@]23C1
• InChI: InChI=1S/C26H30FN7O3/c1-25(2,3)37-24(36)32-12-17-20-18(8-26(17,20)13-32)34-22(28)19(23(29)35)21(31-34)15-9-30-33(11-15)10-14-4-6-16(27)7-5-14/h4-7,9,11,17-18,20H,8,10,12-13,28H2,1-3H3,(H2,29,35)/t17?,18-,20-,26+/m1/s1
• InChIKey: JJJCUVMKPSHITD-DGFNRYNKSA-N
• XLogP: 3.04
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate?

The IUPAC name of tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate (CID 135301452) is tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate.

What is the SMILES notation for tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate?

The canonical SMILES for tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate is CC(C)(C)OC(=O)N1CC2[C@@H]3[C@H](n4nc(-c5cnn(Cc6ccc(F)cc6)c5)c(C(N)=O)c4N)C[C@]23C1.

What is the InChIKey of tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate?

The InChIKey is JJJCUVMKPSHITD-DGFNRYNKSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-25(2,3)37-24(36)32-12-17-20-18(8-26(17,20)13-32)34-22(28)19(23(29)35)21(31-34)15-9-30-33(11-15)10-14-4-6-16(27)7-5-14/h4-7,9,11,17-18,20H,8,10,12-13,28H2,1-3H3,(H2,29,35)/t17?,18-,20-,26+/m1/s1.

What are the key properties of tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate?

tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate is sourced from PubChem (CID 135301452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).