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

C33H35F2N9O — CID 118547765

IUPAC2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCN1CCC(CN2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)CC1
InChIInChI=1S/C33H35F2N9O/c1-41-14-9-22(10-15-41)19-42-16-11-26(12-17-42)43-21-37-31(23-2-4-25(34)5-3-23)32(43)27-6-7-30-38-29(20-44(30)40-27)39-33(45)24-8-13-36-28(35)18-24/h2-8,13,18,20-22,26H,9-12,14-17,19H2,1H3,(H,39,45)
InChIKeyLUWVJQMHTQWPTM-UHFFFAOYSA-N
MW611.70 g/mol
LogP5.16
Rot. Bonds7

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

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118547765) has the molecular formula C33H35F2N9O and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118547765
Molecular FormulaC33H35F2N9O
Molecular Weight611.70 g/mol
Exact Mass611.29
IUPAC Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCN1CCC(CN2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)CC1
InChIInChI=1S/C33H35F2N9O/c1-41-14-9-22(10-15-41)19-42-16-11-26(12-17-42)43-21-37-31(23-2-4-25(34)5-3-23)32(43)27-6-7-30-38-29(20-44(30)40-27)39-33(45)24-8-13-36-28(35)18-24/h2-8,13,18,20-22,26H,9-12,14-17,19H2,1H3,(H,39,45)
InChIKeyLUWVJQMHTQWPTM-UHFFFAOYSA-N
XLogP5.16
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118547765) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is CN1CCC(CN2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)CC1.
What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is LUWVJQMHTQWPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N9O/c1-41-14-9-22(10-15-41)19-42-16-11-26(12-17-42)43-21-37-31(23-2-4-25(34)5-3-23)32(43)27-6-7-30-38-29(20-44(30)40-27)39-33(45)24-8-13-36-28(35)18-24/h2-8,13,18,20-22,26H,9-12,14-17,19H2,1H3,(H,39,45).
What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 611.70 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118547765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).