N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide

C27H27FN6O3 — CID 142580782

IUPACN-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)N4CCCC(C(O)c5ccc(F)cc5)C4)c3)ccc2n1
InChIInChI=1S/C27H27FN6O3/c1-16-22(27(37)33-11-3-4-19(14-33)26(36)18-5-7-21(28)8-6-18)12-20(13-29-16)23-9-10-25-31-24(30-17(2)35)15-34(25)32-23/h5-10,12-13,15,19,26,36H,3-4,11,14H2,1-2H3,(H,30,35)
InChIKeyISKARULSHNQEEJ-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.78
Rot. Bonds5

About N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide

N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide (PubChem CID 142580782) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide
PubChem CID142580782
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC NameN-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)N4CCCC(C(O)c5ccc(F)cc5)C4)c3)ccc2n1
InChIInChI=1S/C27H27FN6O3/c1-16-22(27(37)33-11-3-4-19(14-33)26(36)18-5-7-21(28)8-6-18)12-20(13-29-16)23-9-10-25-31-24(30-17(2)35)15-34(25)32-23/h5-10,12-13,15,19,26,36H,3-4,11,14H2,1-2H3,(H,30,35)
InChIKeyISKARULSHNQEEJ-UHFFFAOYSA-N
XLogP3.78
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide?
The IUPAC name of N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide (CID 142580782) is N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide.
What is the SMILES notation for N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide?
The canonical SMILES for N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide is CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)N4CCCC(C(O)c5ccc(F)cc5)C4)c3)ccc2n1.
What is the InChIKey of N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide?
The InChIKey is ISKARULSHNQEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-16-22(27(37)33-11-3-4-19(14-33)26(36)18-5-7-21(28)8-6-18)12-20(13-29-16)23-9-10-25-31-24(30-17(2)35)15-34(25)32-23/h5-10,12-13,15,19,26,36H,3-4,11,14H2,1-2H3,(H,30,35).
What are the key properties of N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide?
N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide has a molecular weight of 502.55 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide is sourced from PubChem (CID 142580782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).