2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C31H27F2N9O2 — CID 90241346

IUPAC2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(Cc2ccon2)CC1
InChIInChI=1S/C31H27F2N9O2/c1-40-30(20-9-13-41(14-10-20)17-23-11-15-44-39-23)28(29(38-40)19-2-4-22(32)5-3-19)24-6-7-27-35-26(18-42(27)37-24)36-31(43)21-8-12-34-25(33)16-21/h2-8,11-12,15-16,18,20H,9-10,13-14,17H2,1H3,(H,36,43)
InChIKeyLSSCHAPZYSAUKK-UHFFFAOYSA-N
MW595.61 g/mol
LogP5.09
Rot. Bonds7

About 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90241346) has the molecular formula C31H27F2N9O2 and a molecular weight of 595.61 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID90241346
Molecular FormulaC31H27F2N9O2
Molecular Weight595.61 g/mol
Exact Mass595.23
IUPAC Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(Cc2ccon2)CC1
InChIInChI=1S/C31H27F2N9O2/c1-40-30(20-9-13-41(14-10-20)17-23-11-15-44-39-23)28(29(38-40)19-2-4-22(32)5-3-19)24-6-7-27-35-26(18-42(27)37-24)36-31(43)21-8-12-34-25(33)16-21/h2-8,11-12,15-16,18,20H,9-10,13-14,17H2,1H3,(H,36,43)
InChIKeyLSSCHAPZYSAUKK-UHFFFAOYSA-N
XLogP5.09
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90241346) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(Cc2ccon2)CC1.
What is the InChIKey of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is LSSCHAPZYSAUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N9O2/c1-40-30(20-9-13-41(14-10-20)17-23-11-15-44-39-23)28(29(38-40)19-2-4-22(32)5-3-19)24-6-7-27-35-26(18-42(27)37-24)36-31(43)21-8-12-34-25(33)16-21/h2-8,11-12,15-16,18,20H,9-10,13-14,17H2,1H3,(H,36,43).
What are the key properties of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 595.61 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90241346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).