6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide

C26H23F3N6O3 — CID 67386548

IUPAC6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESC[C@H](C[C@@H](C)O)Oc1ccc2nc(C(=O)Nc3nc4ccc(-c5cccc(C(F)(F)F)c5)cc4[nH]3)cn2n1
InChIInChI=1S/C26H23F3N6O3/c1-14(36)10-15(2)38-23-9-8-22-30-21(13-35(22)34-23)24(37)33-25-31-19-7-6-17(12-20(19)32-25)16-4-3-5-18(11-16)26(27,28)29/h3-9,11-15,36H,10H2,1-2H3,(H2,31,32,33,37)/t14-,15-/m1/s1
InChIKeyOKFGKTHSVHSGBP-HUUCEWRRSA-N
MW524.50 g/mol
LogP5.08
Rot. Bonds7

About 6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide

6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 67386548) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID67386548
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESC[C@H](C[C@@H](C)O)Oc1ccc2nc(C(=O)Nc3nc4ccc(-c5cccc(C(F)(F)F)c5)cc4[nH]3)cn2n1
InChIInChI=1S/C26H23F3N6O3/c1-14(36)10-15(2)38-23-9-8-22-30-21(13-35(22)34-23)24(37)33-25-31-19-7-6-17(12-20(19)32-25)16-4-3-5-18(11-16)26(27,28)29/h3-9,11-15,36H,10H2,1-2H3,(H2,31,32,33,37)/t14-,15-/m1/s1
InChIKeyOKFGKTHSVHSGBP-HUUCEWRRSA-N
XLogP5.08
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 67386548) is 6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide is C[C@H](C[C@@H](C)O)Oc1ccc2nc(C(=O)Nc3nc4ccc(-c5cccc(C(F)(F)F)c5)cc4[nH]3)cn2n1.
What is the InChIKey of 6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is OKFGKTHSVHSGBP-HUUCEWRRSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-14(36)10-15(2)38-23-9-8-22-30-21(13-35(22)34-23)24(37)33-25-31-19-7-6-17(12-20(19)32-25)16-4-3-5-18(11-16)26(27,28)29/h3-9,11-15,36H,10H2,1-2H3,(H2,31,32,33,37)/t14-,15-/m1/s1.
What are the key properties of 6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4R)-4-hydroxypentan-2-yl]oxy-N-[6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 67386548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).