6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide

C24H19F3N6O4 — CID 53472156

IUPAC6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESC[C@H](O)COc1ccc2nc(C(=O)Nc3nc4ccc(-c5cccc(OC(F)(F)F)c5)cc4[nH]3)cn2n1
InChIInChI=1S/C24H19F3N6O4/c1-13(34)12-36-21-8-7-20-28-19(11-33(20)32-21)22(35)31-23-29-17-6-5-15(10-18(17)30-23)14-3-2-4-16(9-14)37-24(25,26)27/h2-11,13,34H,12H2,1H3,(H2,29,30,31,35)/t13-/m0/s1
InChIKeyKTWDKPMBKZEVRV-ZDUSSCGKSA-N
MW512.45 g/mol
LogP4.18
Rot. Bonds7

About 6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide

6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 53472156) has the molecular formula C24H19F3N6O4 and a molecular weight of 512.45 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID53472156
Molecular FormulaC24H19F3N6O4
Molecular Weight512.45 g/mol
Exact Mass512.14
IUPAC Name6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESC[C@H](O)COc1ccc2nc(C(=O)Nc3nc4ccc(-c5cccc(OC(F)(F)F)c5)cc4[nH]3)cn2n1
InChIInChI=1S/C24H19F3N6O4/c1-13(34)12-36-21-8-7-20-28-19(11-33(20)32-21)22(35)31-23-29-17-6-5-15(10-18(17)30-23)14-3-2-4-16(9-14)37-24(25,26)27/h2-11,13,34H,12H2,1H3,(H2,29,30,31,35)/t13-/m0/s1
InChIKeyKTWDKPMBKZEVRV-ZDUSSCGKSA-N
XLogP4.18
TPSA126.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 53472156) is 6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide is C[C@H](O)COc1ccc2nc(C(=O)Nc3nc4ccc(-c5cccc(OC(F)(F)F)c5)cc4[nH]3)cn2n1.
What is the InChIKey of 6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is KTWDKPMBKZEVRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19F3N6O4/c1-13(34)12-36-21-8-7-20-28-19(11-33(20)32-21)22(35)31-23-29-17-6-5-15(10-18(17)30-23)14-3-2-4-16(9-14)37-24(25,26)27/h2-11,13,34H,12H2,1H3,(H2,29,30,31,35)/t13-/m0/s1.
What are the key properties of 6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 512.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 53472156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).