1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one

C37H37F4N9O2 — CID 137411277

IUPAC1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(CN6C=NNN6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H37F4N9O2/c1-25(2)49-19-20-50(35(49)51)31-11-9-30(10-12-31)47-17-15-46(16-18-47)29-7-3-26(4-8-29)27-5-14-34(42-22-27)37(40,41)36(52,23-48-24-43-44-45-48)32-13-6-28(38)21-33(32)39/h3-14,19-22,24-25,44-45,52H,15-18,23H2,1-2H3
InChIKeyQXKCCLCLDOIKLD-UHFFFAOYSA-N
MW715.76 g/mol
LogP5.13
Rot. Bonds10

About 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one

1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one (PubChem CID 137411277) has the molecular formula C37H37F4N9O2 and a molecular weight of 715.76 g/mol. Its IUPAC name is 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one
PubChem CID137411277
Molecular FormulaC37H37F4N9O2
Molecular Weight715.76 g/mol
Exact Mass715.30
IUPAC Name1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(CN6C=NNN6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C37H37F4N9O2/c1-25(2)49-19-20-50(35(49)51)31-11-9-30(10-12-31)47-17-15-46(16-18-47)29-7-3-26(4-8-29)27-5-14-34(42-22-27)37(40,41)36(52,23-48-24-43-44-45-48)32-13-6-28(38)21-33(32)39/h3-14,19-22,24-25,44-45,52H,15-18,23H2,1-2H3
InChIKeyQXKCCLCLDOIKLD-UHFFFAOYSA-N
XLogP5.13
TPSA106.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.76
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one (CID 137411277) is 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(CN6C=NNN6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is QXKCCLCLDOIKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F4N9O2/c1-25(2)49-19-20-50(35(49)51)31-11-9-30(10-12-31)47-17-15-46(16-18-47)29-7-3-26(4-8-29)27-5-14-34(42-22-27)37(40,41)36(52,23-48-24-43-44-45-48)32-13-6-28(38)21-33(32)39/h3-14,19-22,24-25,44-45,52H,15-18,23H2,1-2H3.
What are the key properties of 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one?
1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 715.76 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 137411277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).