N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

C21H17F3N6O4 — CID 71525579

IUPACN-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESO=C(Nc1nccc(OCC(O)CO)n1)c1cnc2ccc(-c3ccccc3C(F)(F)F)nn12
InChIInChI=1S/C21H17F3N6O4/c22-21(23,24)14-4-2-1-3-13(14)15-5-6-17-26-9-16(30(17)29-15)19(33)28-20-25-8-7-18(27-20)34-11-12(32)10-31/h1-9,12,31-32H,10-11H2,(H,25,27,28,33)
InChIKeyXDWIVEGKYIKMRK-UHFFFAOYSA-N
MW474.40 g/mol
LogP2.19
Rot. Bonds7

About N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 71525579) has the molecular formula C21H17F3N6O4 and a molecular weight of 474.40 g/mol. Its IUPAC name is N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID71525579
Molecular FormulaC21H17F3N6O4
Molecular Weight474.40 g/mol
Exact Mass474.13
IUPAC NameN-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESO=C(Nc1nccc(OCC(O)CO)n1)c1cnc2ccc(-c3ccccc3C(F)(F)F)nn12
InChIInChI=1S/C21H17F3N6O4/c22-21(23,24)14-4-2-1-3-13(14)15-5-6-17-26-9-16(30(17)29-15)19(33)28-20-25-8-7-18(27-20)34-11-12(32)10-31/h1-9,12,31-32H,10-11H2,(H,25,27,28,33)
InChIKeyXDWIVEGKYIKMRK-UHFFFAOYSA-N
XLogP2.19
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 71525579) is N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is O=C(Nc1nccc(OCC(O)CO)n1)c1cnc2ccc(-c3ccccc3C(F)(F)F)nn12.
What is the InChIKey of N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is XDWIVEGKYIKMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O4/c22-21(23,24)14-4-2-1-3-13(14)15-5-6-17-26-9-16(30(17)29-15)19(33)28-20-25-8-7-18(27-20)34-11-12(32)10-31/h1-9,12,31-32H,10-11H2,(H,25,27,28,33).
What are the key properties of N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 474.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 71525579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).