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

C30H25F2N9O2 — CID 118538662

IUPAC2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(Cc4cocn4)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C30H25F2N9O2/c31-21-3-1-19(2-4-21)28-29(40(17-34-28)23-8-11-39(12-9-23)14-22-16-43-18-35-22)24-5-6-27-36-26(15-41(27)38-24)37-30(42)20-7-10-33-25(32)13-20/h1-7,10,13,15-18,23H,8-9,11-12,14H2,(H,37,42)
InChIKeyIUKXNNPZARXDFK-UHFFFAOYSA-N
MW581.59 g/mol
LogP5.01
Rot. Bonds7

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-4-ylmethyl)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-(1,3-oxazol-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538662) has the molecular formula C30H25F2N9O2 and a molecular weight of 581.59 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-4-ylmethyl)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-(1,3-oxazol-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118538662
Molecular FormulaC30H25F2N9O2
Molecular Weight581.59 g/mol
Exact Mass581.21
IUPAC Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(Cc4cocn4)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C30H25F2N9O2/c31-21-3-1-19(2-4-21)28-29(40(17-34-28)23-8-11-39(12-9-23)14-22-16-43-18-35-22)24-5-6-27-36-26(15-41(27)38-24)37-30(42)20-7-10-33-25(32)13-20/h1-7,10,13,15-18,23H,8-9,11-12,14H2,(H,37,42)
InChIKeyIUKXNNPZARXDFK-UHFFFAOYSA-N
XLogP5.01
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 55.01
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-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-4-ylmethyl)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-(1,3-oxazol-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538662) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-4-ylmethyl)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-(1,3-oxazol-4-ylmethyl)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-(1,3-oxazol-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(Cc4cocn4)CC3)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is IUKXNNPZARXDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N9O2/c31-21-3-1-19(2-4-21)28-29(40(17-34-28)23-8-11-39(12-9-23)14-22-16-43-18-35-22)24-5-6-27-36-26(15-41(27)38-24)37-30(42)20-7-10-33-25(32)13-20/h1-7,10,13,15-18,23H,8-9,11-12,14H2,(H,37,42).
What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-4-ylmethyl)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-(1,3-oxazol-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 581.59 g/mol, XLogP of 5.01, 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-[5-(4-fluorophenyl)-3-[1-(1,3-oxazol-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).