6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C21H18ClFN6O2 — CID 122510613

IUPAC6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESNC(=O)c1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3C[C@@H]3CCCO3)nn12
InChIInChI=1S/C21H18ClFN6O2/c22-14-8-12(3-4-15(14)23)19-20(28(11-26-19)10-13-2-1-7-31-13)16-5-6-18-25-9-17(21(24)30)29(18)27-16/h3-6,8-9,11,13H,1-2,7,10H2,(H2,24,30)/t13-/m0/s1
InChIKeyOMCIPLIDWUIPIN-ZDUSSCGKSA-N
MW440.87 g/mol
LogP3.33
Rot. Bonds5

About 6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide

6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 122510613) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is 6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID122510613
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESNC(=O)c1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3C[C@@H]3CCCO3)nn12
InChIInChI=1S/C21H18ClFN6O2/c22-14-8-12(3-4-15(14)23)19-20(28(11-26-19)10-13-2-1-7-31-13)16-5-6-18-25-9-17(21(24)30)29(18)27-16/h3-6,8-9,11,13H,1-2,7,10H2,(H2,24,30)/t13-/m0/s1
InChIKeyOMCIPLIDWUIPIN-ZDUSSCGKSA-N
XLogP3.33
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 122510613) is 6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is NC(=O)c1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3C[C@@H]3CCCO3)nn12.
What is the InChIKey of 6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is OMCIPLIDWUIPIN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c22-14-8-12(3-4-15(14)23)19-20(28(11-26-19)10-13-2-1-7-31-13)16-5-6-18-25-9-17(21(24)30)29(18)27-16/h3-6,8-9,11,13H,1-2,7,10H2,(H2,24,30)/t13-/m0/s1.
What are the key properties of 6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 440.87 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chloro-4-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 122510613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).