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

C33H33F4N9O2 — CID 118538923

IUPACN-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)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(CCC(F)(F)F)CC3)ccc2n1)c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C33H33F4N9O2/c34-24-3-1-22(2-4-24)30-31(45(21-39-30)25-8-12-43(13-9-25)14-10-33(35,36)37)26-5-6-28-40-27(20-46(28)42-26)41-32(47)23-7-11-38-29(19-23)44-15-17-48-18-16-44/h1-7,11,19-21,25H,8-10,12-18H2,(H,41,47)
InChIKeyGKYHGTJLJTWAAN-UHFFFAOYSA-N
MW663.68 g/mol
LogP5.47
Rot. Bonds8

About N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)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-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 118538923) has the molecular formula C33H33F4N9O2 and a molecular weight of 663.68 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)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-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
PubChem CID118538923
Molecular FormulaC33H33F4N9O2
Molecular Weight663.68 g/mol
Exact Mass663.27
IUPAC NameN-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)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(CCC(F)(F)F)CC3)ccc2n1)c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C33H33F4N9O2/c34-24-3-1-22(2-4-24)30-31(45(21-39-30)25-8-12-43(13-9-25)14-10-33(35,36)37)26-5-6-28-40-27(20-46(28)42-26)41-32(47)23-7-11-38-29(19-23)44-15-17-48-18-16-44/h1-7,11,19-21,25H,8-10,12-18H2,(H,41,47)
InChIKeyGKYHGTJLJTWAAN-UHFFFAOYSA-N
XLogP5.47
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.68
LogP ≤ 55.47
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-trifluoropropyl)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-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide (CID 118538923) is N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)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-trifluoropropyl)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-trifluoropropyl)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(CCC(F)(F)F)CC3)ccc2n1)c1ccnc(N2CCOCC2)c1.
What is the InChIKey of N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
The InChIKey is GKYHGTJLJTWAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N9O2/c34-24-3-1-22(2-4-24)30-31(45(21-39-30)25-8-12-43(13-9-25)14-10-33(35,36)37)26-5-6-28-40-27(20-46(28)42-26)41-32(47)23-7-11-38-29(19-23)44-15-17-48-18-16-44/h1-7,11,19-21,25H,8-10,12-18H2,(H,41,47).
What are the key properties of N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)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-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 663.68 g/mol, XLogP of 5.47, 8 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-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 118538923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).