N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide

C37H30F4N8O3 — CID 86567926

IUPACN-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide
SMILESCC(=O)NCc1ccn(Cc2ccc(COc3ccc(C#Cc4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)cc2)n1
InChIInChI=1S/C37H30F4N8O3/c1-25(50)42-20-31-16-17-48(45-31)21-28-4-6-29(7-5-28)22-52-32-12-8-26(9-13-32)2-3-27-10-15-35(43-19-27)37(40,41)36(51,23-49-24-44-46-47-49)33-14-11-30(38)18-34(33)39/h4-19,24,51H,20-23H2,1H3,(H,42,50)
InChIKeyNFXRVNNWRDKZDL-UHFFFAOYSA-N
MW710.69 g/mol
LogP4.89
Rot. Bonds12

About N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide

N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide (PubChem CID 86567926) has the molecular formula C37H30F4N8O3 and a molecular weight of 710.69 g/mol. Its IUPAC name is N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide
PubChem CID86567926
Molecular FormulaC37H30F4N8O3
Molecular Weight710.69 g/mol
Exact Mass710.24
IUPAC NameN-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide
SMILESCC(=O)NCc1ccn(Cc2ccc(COc3ccc(C#Cc4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)cc2)n1
InChIInChI=1S/C37H30F4N8O3/c1-25(50)42-20-31-16-17-48(45-31)21-28-4-6-29(7-5-28)22-52-32-12-8-26(9-13-32)2-3-27-10-15-35(43-19-27)37(40,41)36(51,23-49-24-44-46-47-49)33-14-11-30(38)18-34(33)39/h4-19,24,51H,20-23H2,1H3,(H,42,50)
InChIKeyNFXRVNNWRDKZDL-UHFFFAOYSA-N
XLogP4.89
TPSA132.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.69
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide?
The IUPAC name of N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide (CID 86567926) is N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide is CC(=O)NCc1ccn(Cc2ccc(COc3ccc(C#Cc4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)cc2)n1.
What is the InChIKey of N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide?
The InChIKey is NFXRVNNWRDKZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F4N8O3/c1-25(50)42-20-31-16-17-48(45-31)21-28-4-6-29(7-5-28)22-52-32-12-8-26(9-13-32)2-3-27-10-15-35(43-19-27)37(40,41)36(51,23-49-24-44-46-47-49)33-14-11-30(38)18-34(33)39/h4-19,24,51H,20-23H2,1H3,(H,42,50).
What are the key properties of N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide?
N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide has a molecular weight of 710.69 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl]pyrazol-3-yl]methyl]acetamide is sourced from PubChem (CID 86567926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).