6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine

C45H38FN7 — CID 22031974

IUPAC6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine
SMILESCN1CCN(c2cccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)n2)CC1
InChIInChI=1S/C45H38FN7/c1-50-26-28-51(29-27-50)43-19-11-18-40(48-43)41-30-47-42-25-22-34(31-52(41)42)39-32-53(49-44(39)33-20-23-38(46)24-21-33)45(35-12-5-2-6-13-35,36-14-7-3-8-15-36)37-16-9-4-10-17-37/h2-25,30-32H,26-29H2,1H3
InChIKeyKGHDWADGGOPOKE-UHFFFAOYSA-N
MW695.85 g/mol
LogP8.66
Rot. Bonds8

About 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine

6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine (PubChem CID 22031974) has the molecular formula C45H38FN7 and a molecular weight of 695.85 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine
PubChem CID22031974
Molecular FormulaC45H38FN7
Molecular Weight695.85 g/mol
Exact Mass695.32
IUPAC Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine
SMILESCN1CCN(c2cccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)n2)CC1
InChIInChI=1S/C45H38FN7/c1-50-26-28-51(29-27-50)43-19-11-18-40(48-43)41-30-47-42-25-22-34(31-52(41)42)39-32-53(49-44(39)33-20-23-38(46)24-21-33)45(35-12-5-2-6-13-35,36-14-7-3-8-15-36)37-16-9-4-10-17-37/h2-25,30-32H,26-29H2,1H3
InChIKeyKGHDWADGGOPOKE-UHFFFAOYSA-N
XLogP8.66
TPSA54.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine (CID 22031974) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine is CN1CCN(c2cccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)n2)CC1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine?
The InChIKey is KGHDWADGGOPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38FN7/c1-50-26-28-51(29-27-50)43-19-11-18-40(48-43)41-30-47-42-25-22-34(31-52(41)42)39-32-53(49-44(39)33-20-23-38(46)24-21-33)45(35-12-5-2-6-13-35,36-14-7-3-8-15-36)37-16-9-4-10-17-37/h2-25,30-32H,26-29H2,1H3.
What are the key properties of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine has a molecular weight of 695.85 g/mol, XLogP of 8.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 22031974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).