N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide

C22H17FN8O2 — CID 118537116

IUPACN-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)cn1
InChIInChI=1S/C22H17FN8O2/c1-30-11-16(20(29-30)13-3-5-15(23)6-4-13)17-7-8-19-26-18(12-31(19)28-17)27-21(32)14-9-24-22(33-2)25-10-14/h3-12H,1-2H3,(H,27,32)
InChIKeyAQHVPZVIOJXTII-UHFFFAOYSA-N
MW444.43 g/mol
LogP2.99
Rot. Bonds5

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

N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide (PubChem CID 118537116) has the molecular formula C22H17FN8O2 and a molecular weight of 444.43 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide
PubChem CID118537116
Molecular FormulaC22H17FN8O2
Molecular Weight444.43 g/mol
Exact Mass444.15
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)cn1
InChIInChI=1S/C22H17FN8O2/c1-30-11-16(20(29-30)13-3-5-15(23)6-4-13)17-7-8-19-26-18(12-31(19)28-17)27-21(32)14-9-24-22(33-2)25-10-14/h3-12H,1-2H3,(H,27,32)
InChIKeyAQHVPZVIOJXTII-UHFFFAOYSA-N
XLogP2.99
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide?
The IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide (CID 118537116) is N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide is COc1ncc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)cn1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide?
The InChIKey is AQHVPZVIOJXTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8O2/c1-30-11-16(20(29-30)13-3-5-15(23)6-4-13)17-7-8-19-26-18(12-31(19)28-17)27-21(32)14-9-24-22(33-2)25-10-14/h3-12H,1-2H3,(H,27,32).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide?
N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 444.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 118537116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).