N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide

C31H32FN9O2 — CID 90241277

IUPACN-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(N5CCOCC5)c4)cn3n2)c1C1CCNCC1
InChIInChI=1S/C31H32FN9O2/c1-39-30(21-8-11-33-12-9-21)28(29(38-39)20-2-4-23(32)5-3-20)24-6-7-26-35-25(19-41(26)37-24)36-31(42)22-10-13-34-27(18-22)40-14-16-43-17-15-40/h2-7,10,13,18-19,21,33H,8-9,11-12,14-17H2,1H3,(H,36,42)
InChIKeyXELNWGJUUTVHIA-UHFFFAOYSA-N
MW581.66 g/mol
LogP3.89
Rot. Bonds6

About N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide

N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 90241277) has the molecular formula C31H32FN9O2 and a molecular weight of 581.66 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
PubChem CID90241277
Molecular FormulaC31H32FN9O2
Molecular Weight581.66 g/mol
Exact Mass581.27
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(N5CCOCC5)c4)cn3n2)c1C1CCNCC1
InChIInChI=1S/C31H32FN9O2/c1-39-30(21-8-11-33-12-9-21)28(29(38-39)20-2-4-23(32)5-3-20)24-6-7-26-35-25(19-41(26)37-24)36-31(42)22-10-13-34-27(18-22)40-14-16-43-17-15-40/h2-7,10,13,18-19,21,33H,8-9,11-12,14-17H2,1H3,(H,36,42)
InChIKeyXELNWGJUUTVHIA-UHFFFAOYSA-N
XLogP3.89
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
The IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide (CID 90241277) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
The canonical SMILES for N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(N5CCOCC5)c4)cn3n2)c1C1CCNCC1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
The InChIKey is XELNWGJUUTVHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9O2/c1-39-30(21-8-11-33-12-9-21)28(29(38-39)20-2-4-23(32)5-3-20)24-6-7-26-35-25(19-41(26)37-24)36-31(42)22-10-13-34-27(18-22)40-14-16-43-17-15-40/h2-7,10,13,18-19,21,33H,8-9,11-12,14-17H2,1H3,(H,36,42).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 581.66 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 90241277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).