[(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate

C41H45F3N12O4 — CID 130176790

About [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate

[(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate (PubChem CID 130176790) has the molecular formula C41H45F3N12O4 and a molecular weight of 826.88 g/mol. Its IUPAC name is [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate
• PubChem CID: 130176790
• Molecular Formula: C41H45F3N12O4
• Molecular Weight: 826.88 g/mol
• Exact Mass: 826.36
• IUPAC Name: [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate
• SMILES: CCC([C@H](C)OC(=O)CN(C)C)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cn2)c1=O
• InChI: InChI=1S/C41H45F3N12O4/c1-5-35(28(2)60-38(57)24-51(3)4)56-39(58)55(27-48-56)37-17-15-32(23-46-37)53-20-18-52(19-21-53)31-13-10-29(11-14-31)30-12-16-36(45-22-30)41(43,44)40(59,25-54-26-47-49-50-54)33-8-6-7-9-34(33)42/h6-17,22-23,26-28,35,59H,5,18-21,24-25H2,1-4H3/t28-,35?,40?/m0/s1
• InChIKey: QWKJRWINHLTNDJ-VCJUPKEYSA-N
• XLogP: 4.07
• TPSA: 165.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.88
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate?

The IUPAC name of [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate (CID 130176790) is [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate.

What is the SMILES notation for [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate?

The canonical SMILES for [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate is CCC([C@H](C)OC(=O)CN(C)C)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cnnn6)c6ccccc6F)nc5)cc4)CC3)cn2)c1=O.

What is the InChIKey of [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate?

The InChIKey is QWKJRWINHLTNDJ-VCJUPKEYSA-N. The full InChI is InChI=1S/C41H45F3N12O4/c1-5-35(28(2)60-38(57)24-51(3)4)56-39(58)55(27-48-56)37-17-15-32(23-46-37)53-20-18-52(19-21-53)31-13-10-29(11-14-31)30-12-16-36(45-22-30)41(43,44)40(59,25-54-26-47-49-50-54)33-8-6-7-9-34(33)42/h6-17,22-23,26-28,35,59H,5,18-21,24-25H2,1-4H3/t28-,35?,40?/m0/s1.

What are the key properties of [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate?

[(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate has a molecular weight of 826.88 g/mol, XLogP of 4.07, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 130176790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).