4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile

C27H19FN6S — CID 22031007

IUPAC4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile
SMILESN#CCCCc1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C27H19FN6S/c28-20-8-4-17(5-9-20)27-21(14-31-33-27)19-7-11-25-30-15-23(34(25)16-19)18-6-10-22-24(13-18)35-26(32-22)3-1-2-12-29/h4-11,13-16H,1-3H2,(H,31,33)
InChIKeyWONPGUIAUQHJNE-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.65
Rot. Bonds6

About 4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile

4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile (PubChem CID 22031007) has the molecular formula C27H19FN6S and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile
PubChem CID22031007
Molecular FormulaC27H19FN6S
Molecular Weight478.56 g/mol
Exact Mass478.14
IUPAC Name4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile
SMILESN#CCCCc1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C27H19FN6S/c28-20-8-4-17(5-9-20)27-21(14-31-33-27)19-7-11-25-30-15-23(34(25)16-19)18-6-10-22-24(13-18)35-26(32-22)3-1-2-12-29/h4-11,13-16H,1-3H2,(H,31,33)
InChIKeyWONPGUIAUQHJNE-UHFFFAOYSA-N
XLogP6.65
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
The IUPAC name of 4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile (CID 22031007) is 4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile.
What is the SMILES notation for 4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
The canonical SMILES for 4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile is N#CCCCc1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cn34)cc2s1.
What is the InChIKey of 4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
The InChIKey is WONPGUIAUQHJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN6S/c28-20-8-4-17(5-9-20)27-21(14-31-33-27)19-7-11-25-30-15-23(34(25)16-19)18-6-10-22-24(13-18)35-26(32-22)3-1-2-12-29/h4-11,13-16H,1-3H2,(H,31,33).
What are the key properties of 4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile has a molecular weight of 478.56 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile is sourced from PubChem (CID 22031007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).