N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C28H29F3N6O2 — CID 66691108

IUPACN-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCC1=C(C=C(C=C1)OC)NC2=NN3C(=CN=C3C(=C2)NCCC(F)(F)F)C4=CC(=C(C=C4)C(=O)NC5CC5)C
InChIInChI=1S/C28H29F3N6O2/c1-16-4-8-20(39-3)13-22(16)35-25-14-23(32-11-10-28(29,30)31)26-33-15-24(37(26)36-25)18-5-9-21(17(2)12-18)27(38)34-19-6-7-19/h4-5,8-9,12-15,19,32H,6-7,10-11H2,1-3H3,(H,34,38)(H,35,36)
InChIKeyUMOCWIBXOUGVNT-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.80
Rot. Bonds9

About N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691108) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66691108
Molecular FormulaC28H29F3N6O2
Molecular Weight538.60 g/mol
Exact Mass538.23
IUPAC NameN-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCC1=C(C=C(C=C1)OC)NC2=NN3C(=CN=C3C(=C2)NCCC(F)(F)F)C4=CC(=C(C=C4)C(=O)NC5CC5)C
InChIInChI=1S/C28H29F3N6O2/c1-16-4-8-20(39-3)13-22(16)35-25-14-23(32-11-10-28(29,30)31)26-33-15-24(37(26)36-25)18-5-9-21(17(2)12-18)27(38)34-19-6-7-19/h4-5,8-9,12-15,19,32H,6-7,10-11H2,1-3H3,(H,34,38)(H,35,36)
InChIKeyUMOCWIBXOUGVNT-UHFFFAOYSA-N
XLogP5.80
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity830

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691108) is N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is CC1=C(C=C(C=C1)OC)NC2=NN3C(=CN=C3C(=C2)NCCC(F)(F)F)C4=CC(=C(C=C4)C(=O)NC5CC5)C.
What is the InChIKey of N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is UMOCWIBXOUGVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-16-4-8-20(39-3)13-22(16)35-25-14-23(32-11-10-28(29,30)31)26-33-15-24(37(26)36-25)18-5-9-21(17(2)12-18)27(38)34-19-6-7-19/h4-5,8-9,12-15,19,32H,6-7,10-11H2,1-3H3,(H,34,38)(H,35,36).
What are the key properties of N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 538.60 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(5-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).