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

C31H27FN8O — CID 118538932

IUPACN-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
SMILESCN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc5ccccc45)cn3n2)CC1
InChIInChI=1S/C31H27FN8O/c1-38-16-13-22(14-17-38)39-19-34-29(20-6-8-21(32)9-7-20)30(39)26-10-11-28-35-27(18-40(28)37-26)36-31(41)24-12-15-33-25-5-3-2-4-23(24)25/h2-12,15,18-19,22H,13-14,16-17H2,1H3,(H,36,41)
InChIKeyAQLAWRBIYSOXMG-UHFFFAOYSA-N
MW546.61 g/mol
LogP5.47
Rot. Bonds5

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

N-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (PubChem CID 118538932) has the molecular formula C31H27FN8O and a molecular weight of 546.61 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
PubChem CID118538932
Molecular FormulaC31H27FN8O
Molecular Weight546.61 g/mol
Exact Mass546.23
IUPAC NameN-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
SMILESCN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc5ccccc45)cn3n2)CC1
InChIInChI=1S/C31H27FN8O/c1-38-16-13-22(14-17-38)39-19-34-29(20-6-8-21(32)9-7-20)30(39)26-10-11-28-35-27(18-40(28)37-26)36-31(41)24-12-15-33-25-5-3-2-4-23(24)25/h2-12,15,18-19,22H,13-14,16-17H2,1H3,(H,36,41)
InChIKeyAQLAWRBIYSOXMG-UHFFFAOYSA-N
XLogP5.47
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (CID 118538932) is N-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc5ccccc45)cn3n2)CC1.
What is the InChIKey of N-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
The InChIKey is AQLAWRBIYSOXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O/c1-38-16-13-22(14-17-38)39-19-34-29(20-6-8-21(32)9-7-20)30(39)26-10-11-28-35-27(18-40(28)37-26)36-31(41)24-12-15-33-25-5-3-2-4-23(24)25/h2-12,15,18-19,22H,13-14,16-17H2,1H3,(H,36,41).
What are the key properties of N-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
N-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide has a molecular weight of 546.61 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 118538932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).