N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide

C27H24F4N8O2S — CID 90246089

IUPACN-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C[C@H](O)C(F)(F)F)CC3)ccc2n1)c1cncs1
InChIInChI=1S/C27H24F4N8O2S/c28-17-3-1-16(2-4-17)24-25(38(14-33-24)18-7-9-37(10-8-18)12-21(40)27(29,30)31)19-5-6-23-34-22(13-39(23)36-19)35-26(41)20-11-32-15-42-20/h1-6,11,13-15,18,21,40H,7-10,12H2,(H,35,41)/t21-/m0/s1
InChIKeyOTERUHMPWDRSLR-NRFANRHFSA-N
MW600.60 g/mol
LogP4.67
Rot. Bonds7

About N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide

N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 90246089) has the molecular formula C27H24F4N8O2S and a molecular weight of 600.60 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID90246089
Molecular FormulaC27H24F4N8O2S
Molecular Weight600.60 g/mol
Exact Mass600.17
IUPAC NameN-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C[C@H](O)C(F)(F)F)CC3)ccc2n1)c1cncs1
InChIInChI=1S/C27H24F4N8O2S/c28-17-3-1-16(2-4-17)24-25(38(14-33-24)18-7-9-37(10-8-18)12-21(40)27(29,30)31)19-5-6-23-34-22(13-39(23)36-19)35-26(41)20-11-32-15-42-20/h1-6,11,13-15,18,21,40H,7-10,12H2,(H,35,41)/t21-/m0/s1
InChIKeyOTERUHMPWDRSLR-NRFANRHFSA-N
XLogP4.67
TPSA113.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide (CID 90246089) is N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C[C@H](O)C(F)(F)F)CC3)ccc2n1)c1cncs1.
What is the InChIKey of N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is OTERUHMPWDRSLR-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24F4N8O2S/c28-17-3-1-16(2-4-17)24-25(38(14-33-24)18-7-9-37(10-8-18)12-21(40)27(29,30)31)19-5-6-23-34-22(13-39(23)36-19)35-26(41)20-11-32-15-42-20/h1-6,11,13-15,18,21,40H,7-10,12H2,(H,35,41)/t21-/m0/s1.
What are the key properties of N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide?
N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 600.60 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90246089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).