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

C32H31F2N9O3 — CID 118538744

IUPAC2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)CN4CCOCC4)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C32H31F2N9O3/c33-23-3-1-21(2-4-23)30-31(42(20-36-30)24-8-11-41(12-9-24)29(44)19-40-13-15-46-16-14-40)25-5-6-28-37-27(18-43(28)39-25)38-32(45)22-7-10-35-26(34)17-22/h1-7,10,17-18,20,24H,8-9,11-16,19H2,(H,38,45)
InChIKeyMBCOGDHKKUVOIO-UHFFFAOYSA-N
MW627.66 g/mol
LogP3.68
Rot. Bonds7

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylacetyl)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-(2-morpholin-4-ylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538744) has the molecular formula C32H31F2N9O3 and a molecular weight of 627.66 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylacetyl)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-(2-morpholin-4-ylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118538744
Molecular FormulaC32H31F2N9O3
Molecular Weight627.66 g/mol
Exact Mass627.25
IUPAC Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)CN4CCOCC4)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C32H31F2N9O3/c33-23-3-1-21(2-4-23)30-31(42(20-36-30)24-8-11-41(12-9-24)29(44)19-40-13-15-46-16-14-40)25-5-6-28-37-27(18-43(28)39-25)38-32(45)22-7-10-35-26(34)17-22/h1-7,10,17-18,20,24H,8-9,11-16,19H2,(H,38,45)
InChIKeyMBCOGDHKKUVOIO-UHFFFAOYSA-N
XLogP3.68
TPSA122.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.66
LogP ≤ 53.68
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-(2-morpholin-4-ylacetyl)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-(2-morpholin-4-ylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538744) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylacetyl)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-(2-morpholin-4-ylacetyl)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-(2-morpholin-4-ylacetyl)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(C(=O)CN4CCOCC4)CC3)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is MBCOGDHKKUVOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N9O3/c33-23-3-1-21(2-4-23)30-31(42(20-36-30)24-8-11-41(12-9-24)29(44)19-40-13-15-46-16-14-40)25-5-6-28-37-27(18-43(28)39-25)38-32(45)22-7-10-35-26(34)17-22/h1-7,10,17-18,20,24H,8-9,11-16,19H2,(H,38,45).
What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylacetyl)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-(2-morpholin-4-ylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 627.66 g/mol, XLogP of 3.68, 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-(2-morpholin-4-ylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).