tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C34H35F2N7O3 — CID 176754519

About tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 176754519) has the molecular formula C34H35F2N7O3 and a molecular weight of 627.70 g/mol. Its IUPAC name is tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 176754519
• Molecular Formula: C34H35F2N7O3
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.28
• IUPAC Name: tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(O)Cn1ncc2cc(-c3c(C#N)cc(N4CCCN(C(=O)OC(C)(C)C)CC4)nc3-c3ccc(C#N)c(F)c3)c(F)cc21
• InChI: InChI=1S/C34H35F2N7O3/c1-33(2,3)46-32(44)42-10-6-9-41(11-12-42)29-15-23(18-38)30(31(40-29)21-7-8-22(17-37)26(35)14-21)25-13-24-19-39-43(20-34(4,5)45)28(24)16-27(25)36/h7-8,13-16,19,45H,6,9-12,20H2,1-5H3
• InChIKey: FWIBBHYFILSOAJ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 131.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 176754519) is tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is CC(C)(O)Cn1ncc2cc(-c3c(C#N)cc(N4CCCN(C(=O)OC(C)(C)C)CC4)nc3-c3ccc(C#N)c(F)c3)c(F)cc21.

What is the InChIKey of tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

The InChIKey is FWIBBHYFILSOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N7O3/c1-33(2,3)46-32(44)42-10-6-9-41(11-12-42)29-15-23(18-38)30(31(40-29)21-7-8-22(17-37)26(35)14-21)25-13-24-19-39-43(20-34(4,5)45)28(24)16-27(25)36/h7-8,13-16,19,45H,6,9-12,20H2,1-5H3.

What are the key properties of tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 627.70 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 176754519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).