4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

C26H25F3N6O4 — CID 90463402

IUPAC4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(C(O)CO)c(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c2nccn2n1
InChIInChI=1S/C26H25F3N6O4/c1-15-19(21-12-22(34-6-8-39-9-7-34)24-30-4-5-35(24)33-21)11-17(13-31-15)32-25(38)16-2-3-18(23(37)14-36)20(10-16)26(27,28)29/h2-5,10-13,23,36-37H,6-9,14H2,1H3,(H,32,38)
InChIKeyRPWFLXNBYHEIQO-UHFFFAOYSA-N
MW542.52 g/mol
LogP3.23
Rot. Bonds6

About 4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90463402) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is 4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90463402
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(C(O)CO)c(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c2nccn2n1
InChIInChI=1S/C26H25F3N6O4/c1-15-19(21-12-22(34-6-8-39-9-7-34)24-30-4-5-35(24)33-21)11-17(13-31-15)32-25(38)16-2-3-18(23(37)14-36)20(10-16)26(27,28)29/h2-5,10-13,23,36-37H,6-9,14H2,1H3,(H,32,38)
InChIKeyRPWFLXNBYHEIQO-UHFFFAOYSA-N
XLogP3.23
TPSA125.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90463402) is 4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2ccc(C(O)CO)c(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c2nccn2n1.
What is the InChIKey of 4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RPWFLXNBYHEIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-15-19(21-12-22(34-6-8-39-9-7-34)24-30-4-5-35(24)33-21)11-17(13-31-15)32-25(38)16-2-3-18(23(37)14-36)20(10-16)26(27,28)29/h2-5,10-13,23,36-37H,6-9,14H2,1H3,(H,32,38).
What are the key properties of 4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 542.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90463402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).