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

C33H31F4N9O3 — CID 90246037

IUPACN-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)CC(F)(F)F)CC3)ccc2n1)c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C33H31F4N9O3/c34-23-3-1-21(2-4-23)30-31(45(20-39-30)24-8-11-44(12-9-24)29(47)18-33(35,36)37)25-5-6-27-40-26(19-46(27)42-25)41-32(48)22-7-10-38-28(17-22)43-13-15-49-16-14-43/h1-7,10,17,19-20,24H,8-9,11-16,18H2,(H,41,48)
InChIKeyWKVCFVHUWTWYIS-UHFFFAOYSA-N
MW677.66 g/mol
LogP5.00
Rot. Bonds7

About N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide

N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 90246037) has the molecular formula C33H31F4N9O3 and a molecular weight of 677.66 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
PubChem CID90246037
Molecular FormulaC33H31F4N9O3
Molecular Weight677.66 g/mol
Exact Mass677.25
IUPAC NameN-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)CC(F)(F)F)CC3)ccc2n1)c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C33H31F4N9O3/c34-23-3-1-21(2-4-23)30-31(45(20-39-30)24-8-11-44(12-9-24)29(47)18-33(35,36)37)25-5-6-27-40-26(19-46(27)42-25)41-32(48)22-7-10-38-28(17-22)43-13-15-49-16-14-43/h1-7,10,17,19-20,24H,8-9,11-16,18H2,(H,41,48)
InChIKeyWKVCFVHUWTWYIS-UHFFFAOYSA-N
XLogP5.00
TPSA122.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.66
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
The IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide (CID 90246037) is N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
The canonical SMILES for N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)CC(F)(F)F)CC3)ccc2n1)c1ccnc(N2CCOCC2)c1.
What is the InChIKey of N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
The InChIKey is WKVCFVHUWTWYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N9O3/c34-23-3-1-21(2-4-23)30-31(45(20-39-30)24-8-11-44(12-9-24)29(47)18-33(35,36)37)25-5-6-27-40-26(19-46(27)42-25)41-32(48)22-7-10-38-28(17-22)43-13-15-49-16-14-43/h1-7,10,17,19-20,24H,8-9,11-16,18H2,(H,41,48).
What are the key properties of N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 677.66 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 90246037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).