tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate

C44H45FN4O5 — CID 155084869

About tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate

tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate (PubChem CID 155084869) has the molecular formula C44H45FN4O5 and a molecular weight of 728.87 g/mol. Its IUPAC name is tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate
• PubChem CID: 155084869
• Molecular Formula: C44H45FN4O5
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.34
• IUPAC Name: tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate
• SMILES: CCCc1ccc(-c2ccc(-c3cnc(-c4ccc(CC(NC(=O)OCc5ccccc5)C(=O)N5CC(C(=O)OC(C)(C)C)C5)cc4)nc3)c(F)c2)cc1
• InChI: InChI=1S/C44H45FN4O5/c1-5-9-29-12-16-32(17-13-29)34-20-21-37(38(45)23-34)35-24-46-40(47-25-35)33-18-14-30(15-19-33)22-39(48-43(52)53-28-31-10-7-6-8-11-31)41(50)49-26-36(27-49)42(51)54-44(2,3)4/h6-8,10-21,23-25,36,39H,5,9,22,26-28H2,1-4H3,(H,48,52)
• InChIKey: RZDYELSGHJHYBP-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate?

The IUPAC name of tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate (CID 155084869) is tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate?

The canonical SMILES for tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate is CCCc1ccc(-c2ccc(-c3cnc(-c4ccc(CC(NC(=O)OCc5ccccc5)C(=O)N5CC(C(=O)OC(C)(C)C)C5)cc4)nc3)c(F)c2)cc1.

What is the InChIKey of tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate?

The InChIKey is RZDYELSGHJHYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45FN4O5/c1-5-9-29-12-16-32(17-13-29)34-20-21-37(38(45)23-34)35-24-46-40(47-25-35)33-18-14-30(15-19-33)22-39(48-43(52)53-28-31-10-7-6-8-11-31)41(50)49-26-36(27-49)42(51)54-44(2,3)4/h6-8,10-21,23-25,36,39H,5,9,22,26-28H2,1-4H3,(H,48,52).

What are the key properties of tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate?

tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate has a molecular weight of 728.87 g/mol, XLogP of 8.21, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate is sourced from PubChem (CID 155084869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).