(2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide

C22H22FN7O — CID 118538634

IUPAC(2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)[C@@H]4CCCN4)cn3n2)n1C
InChIInChI=1S/C22H22FN7O/c1-13-25-20(14-5-7-15(23)8-6-14)21(29(13)2)16-9-10-19-26-18(12-30(19)28-16)27-22(31)17-4-3-11-24-17/h5-10,12,17,24H,3-4,11H2,1-2H3,(H,27,31)/t17-/m0/s1
InChIKeyMCFBKYSMLWWUBI-KRWDZBQOSA-N
MW419.46 g/mol
LogP2.93
Rot. Bonds4

About (2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 118538634) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is (2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID118538634
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name(2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)[C@@H]4CCCN4)cn3n2)n1C
InChIInChI=1S/C22H22FN7O/c1-13-25-20(14-5-7-15(23)8-6-14)21(29(13)2)16-9-10-19-26-18(12-30(19)28-16)27-22(31)17-4-3-11-24-17/h5-10,12,17,24H,3-4,11H2,1-2H3,(H,27,31)/t17-/m0/s1
InChIKeyMCFBKYSMLWWUBI-KRWDZBQOSA-N
XLogP2.93
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide (CID 118538634) is (2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide is Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)[C@@H]4CCCN4)cn3n2)n1C.
What is the InChIKey of (2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MCFBKYSMLWWUBI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-13-25-20(14-5-7-15(23)8-6-14)21(29(13)2)16-9-10-19-26-18(12-30(19)28-16)27-22(31)17-4-3-11-24-17/h5-10,12,17,24H,3-4,11H2,1-2H3,(H,27,31)/t17-/m0/s1.
What are the key properties of (2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118538634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).