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

C30H25FN8O — CID 90246021

IUPACN-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)ccc2n1)c1ccnc2ccccc12
InChIInChI=1S/C30H25FN8O/c31-20-7-5-19(6-8-20)28-29(38(18-34-28)21-11-14-32-15-12-21)25-9-10-27-35-26(17-39(27)37-25)36-30(40)23-13-16-33-24-4-2-1-3-22(23)24/h1-10,13,16-18,21,32H,11-12,14-15H2,(H,36,40)
InChIKeyYJDWEUUAJDICLP-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.12
Rot. Bonds5

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

N-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (PubChem CID 90246021) has the molecular formula C30H25FN8O and a molecular weight of 532.58 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
PubChem CID90246021
Molecular FormulaC30H25FN8O
Molecular Weight532.58 g/mol
Exact Mass532.21
IUPAC NameN-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)ccc2n1)c1ccnc2ccccc12
InChIInChI=1S/C30H25FN8O/c31-20-7-5-19(6-8-20)28-29(38(18-34-28)21-11-14-32-15-12-21)25-9-10-27-35-26(17-39(27)37-25)36-30(40)23-13-16-33-24-4-2-1-3-22(23)24/h1-10,13,16-18,21,32H,11-12,14-15H2,(H,36,40)
InChIKeyYJDWEUUAJDICLP-UHFFFAOYSA-N
XLogP5.12
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (CID 90246021) is N-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)ccc2n1)c1ccnc2ccccc12.
What is the InChIKey of N-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
The InChIKey is YJDWEUUAJDICLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8O/c31-20-7-5-19(6-8-20)28-29(38(18-34-28)21-11-14-32-15-12-21)25-9-10-27-35-26(17-39(27)37-25)36-30(40)23-13-16-33-24-4-2-1-3-22(23)24/h1-10,13,16-18,21,32H,11-12,14-15H2,(H,36,40).
What are the key properties of N-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
N-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide has a molecular weight of 532.58 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 90246021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).