3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide

C25H23ClFN5O3 — CID 155074386

IUPAC3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)NCC[C@@H](O)c4ccc(Cl)cc4)cc(F)c3C)ccc2n1
InChIInChI=1S/C25H23ClFN5O3/c1-14-19(21-7-8-24-30-23(29-15(2)33)13-32(24)31-21)11-17(12-20(14)27)25(35)28-10-9-22(34)16-3-5-18(26)6-4-16/h3-8,11-13,22,34H,9-10H2,1-2H3,(H,28,35)(H,29,33)/t22-/m1/s1
InChIKeyTVGBHXRIIWUREH-JOCHJYFZSA-N
MW495.94 g/mol
LogP4.31
Rot. Bonds7

About 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide (PubChem CID 155074386) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide
PubChem CID155074386
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)NCC[C@@H](O)c4ccc(Cl)cc4)cc(F)c3C)ccc2n1
InChIInChI=1S/C25H23ClFN5O3/c1-14-19(21-7-8-24-30-23(29-15(2)33)13-32(24)31-21)11-17(12-20(14)27)25(35)28-10-9-22(34)16-3-5-18(26)6-4-16/h3-8,11-13,22,34H,9-10H2,1-2H3,(H,28,35)(H,29,33)/t22-/m1/s1
InChIKeyTVGBHXRIIWUREH-JOCHJYFZSA-N
XLogP4.31
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide (CID 155074386) is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide is CC(=O)Nc1cn2nc(-c3cc(C(=O)NCC[C@@H](O)c4ccc(Cl)cc4)cc(F)c3C)ccc2n1.
What is the InChIKey of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide?
The InChIKey is TVGBHXRIIWUREH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-14-19(21-7-8-24-30-23(29-15(2)33)13-32(24)31-21)11-17(12-20(14)27)25(35)28-10-9-22(34)16-3-5-18(26)6-4-16/h3-8,11-13,22,34H,9-10H2,1-2H3,(H,28,35)(H,29,33)/t22-/m1/s1.
What are the key properties of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide?
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide has a molecular weight of 495.94 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 155074386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).