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

C27H27F3N6O2 — CID 56929378

IUPACN-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1
InChIInChI=1S/C27H27F3N6O2/c1-16-13-17(3-10-21(16)26(37)34-19-4-5-19)23-15-32-25-22(31-12-11-27(28,29)30)14-24(35-36(23)25)33-18-6-8-20(38-2)9-7-18/h3,6-10,13-15,19,31H,4-5,11-12H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyDPDANNAASUSFTK-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.71
Rot. Bonds9

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

N-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 56929378) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID56929378
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC NameN-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1
InChIInChI=1S/C27H27F3N6O2/c1-16-13-17(3-10-21(16)26(37)34-19-4-5-19)23-15-32-25-22(31-12-11-27(28,29)30)14-24(35-36(23)25)33-18-6-8-20(38-2)9-7-18/h3,6-10,13-15,19,31H,4-5,11-12H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyDPDANNAASUSFTK-UHFFFAOYSA-N
XLogP5.71
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 56929378) is N-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1ccc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1.
What is the InChIKey of N-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is DPDANNAASUSFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-16-13-17(3-10-21(16)26(37)34-19-4-5-19)23-15-32-25-22(31-12-11-27(28,29)30)14-24(35-36(23)25)33-18-6-8-20(38-2)9-7-18/h3,6-10,13-15,19,31H,4-5,11-12H2,1-2H3,(H,33,35)(H,34,37).
What are the key properties of N-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 524.55 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 56929378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).