1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one

C39H39F4N9O3 — CID 137407129

IUPAC1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one
SMILESCCC(C(C)O)n1ccn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C39H39F4N9O3/c1-3-35(26(2)53)52-21-20-51(37(52)54)32-12-10-31(11-13-32)49-18-16-48(17-19-49)30-8-4-27(5-9-30)28-6-15-36(44-23-28)39(42,43)38(55,24-50-25-45-46-47-50)33-14-7-29(40)22-34(33)41/h4-15,20-23,25-26,35,53,55H,3,16-19,24H2,1-2H3/t26?,35?,38-/m0/s1
InChIKeyAWITZNUNAUBSDB-BOBOARNZSA-N
MW757.79 g/mol
LogP5.30
Rot. Bonds12

About 1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one

1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one (PubChem CID 137407129) has the molecular formula C39H39F4N9O3 and a molecular weight of 757.79 g/mol. Its IUPAC name is 1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one.

Molecular Properties

Compound Name1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one
PubChem CID137407129
Molecular FormulaC39H39F4N9O3
Molecular Weight757.79 g/mol
Exact Mass757.31
IUPAC Name1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one
SMILESCCC(C(C)O)n1ccn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C39H39F4N9O3/c1-3-35(26(2)53)52-21-20-51(37(52)54)32-12-10-31(11-13-32)49-18-16-48(17-19-49)30-8-4-27(5-9-30)28-6-15-36(44-23-28)39(42,43)38(55,24-50-25-45-46-47-50)33-14-7-29(40)22-34(33)41/h4-15,20-23,25-26,35,53,55H,3,16-19,24H2,1-2H3/t26?,35?,38-/m0/s1
InChIKeyAWITZNUNAUBSDB-BOBOARNZSA-N
XLogP5.30
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.79
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one?
The IUPAC name of 1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one (CID 137407129) is 1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one.
What is the SMILES notation for 1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one?
The canonical SMILES for 1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one is CCC(C(C)O)n1ccn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one?
The InChIKey is AWITZNUNAUBSDB-BOBOARNZSA-N. The full InChI is InChI=1S/C39H39F4N9O3/c1-3-35(26(2)53)52-21-20-51(37(52)54)32-12-10-31(11-13-32)49-18-16-48(17-19-49)30-8-4-27(5-9-30)28-6-15-36(44-23-28)39(42,43)38(55,24-50-25-45-46-47-50)33-14-7-29(40)22-34(33)41/h4-15,20-23,25-26,35,53,55H,3,16-19,24H2,1-2H3/t26?,35?,38-/m0/s1.
What are the key properties of 1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one?
1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one has a molecular weight of 757.79 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-(2-hydroxypentan-3-yl)imidazol-2-one is sourced from PubChem (CID 137407129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).