5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide

C26H21F5N6O3 — CID 154697498

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C(F)(F)F)c(C(=O)NCc4c(F)ccc(F)c4OCC4CC4)c3)ccc2n1
InChIInChI=1S/C26H21F5N6O3/c1-13(38)34-21-11-37-22(35-21)7-6-20(36-37)15-8-16(24(32-9-15)26(29,30)31)25(39)33-10-17-18(27)4-5-19(28)23(17)40-12-14-2-3-14/h4-9,11,14H,2-3,10,12H2,1H3,(H,33,39)(H,34,38)
InChIKeyBSCKOENPKYNJAC-UHFFFAOYSA-N
MW560.48 g/mol
LogP4.77
Rot. Bonds8

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 154697498) has the molecular formula C26H21F5N6O3 and a molecular weight of 560.48 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID154697498
Molecular FormulaC26H21F5N6O3
Molecular Weight560.48 g/mol
Exact Mass560.16
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C(F)(F)F)c(C(=O)NCc4c(F)ccc(F)c4OCC4CC4)c3)ccc2n1
InChIInChI=1S/C26H21F5N6O3/c1-13(38)34-21-11-37-22(35-21)7-6-20(36-37)15-8-16(24(32-9-15)26(29,30)31)25(39)33-10-17-18(27)4-5-19(28)23(17)40-12-14-2-3-14/h4-9,11,14H,2-3,10,12H2,1H3,(H,33,39)(H,34,38)
InChIKeyBSCKOENPKYNJAC-UHFFFAOYSA-N
XLogP4.77
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 154697498) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(C(F)(F)F)c(C(=O)NCc4c(F)ccc(F)c4OCC4CC4)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BSCKOENPKYNJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N6O3/c1-13(38)34-21-11-37-22(35-21)7-6-20(36-37)15-8-16(24(32-9-15)26(29,30)31)25(39)33-10-17-18(27)4-5-19(28)23(17)40-12-14-2-3-14/h4-9,11,14H,2-3,10,12H2,1H3,(H,33,39)(H,34,38).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 560.48 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopropylmethoxy)-3,6-difluorophenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 154697498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).