6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

C21H14ClF3N6 — CID 122510490

IUPAC6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3[C@@H]3CCC(F)(F)C3)nn12
InChIInChI=1S/C21H14ClF3N6/c22-15-7-12(1-2-16(15)23)19-20(30(11-28-19)13-5-6-21(24,25)8-13)17-3-4-18-27-10-14(9-26)31(18)29-17/h1-4,7,10-11,13H,5-6,8H2/t13-/m1/s1
InChIKeyLUABADMUPNRBMU-CYBMUJFWSA-N
MW442.83 g/mol
LogP5.28
Rot. Bonds3

About 6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 122510490) has the molecular formula C21H14ClF3N6 and a molecular weight of 442.83 g/mol. Its IUPAC name is 6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
PubChem CID122510490
Molecular FormulaC21H14ClF3N6
Molecular Weight442.83 g/mol
Exact Mass442.09
IUPAC Name6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3[C@@H]3CCC(F)(F)C3)nn12
InChIInChI=1S/C21H14ClF3N6/c22-15-7-12(1-2-16(15)23)19-20(30(11-28-19)13-5-6-21(24,25)8-13)17-3-4-18-27-10-14(9-26)31(18)29-17/h1-4,7,10-11,13H,5-6,8H2/t13-/m1/s1
InChIKeyLUABADMUPNRBMU-CYBMUJFWSA-N
XLogP5.28
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 122510490) is 6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3[C@@H]3CCC(F)(F)C3)nn12.
What is the InChIKey of 6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is LUABADMUPNRBMU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H14ClF3N6/c22-15-7-12(1-2-16(15)23)19-20(30(11-28-19)13-5-6-21(24,25)8-13)17-3-4-18-27-10-14(9-26)31(18)29-17/h1-4,7,10-11,13H,5-6,8H2/t13-/m1/s1.
What are the key properties of 6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 442.83 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chloro-4-fluorophenyl)-3-[(1R)-3,3-difluorocyclopentyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 122510490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).