(2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C25H23F3N6O — CID 146454964

IUPAC(2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1cnn2c(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)c(C)nc2c1
InChIInChI=1S/C25H23F3N6O/c1-12-7-20-30-13(2)23(34(20)29-11-12)25(35)33-15-5-4-6-19(33)22-16(10-15)24(32(3)31-22)14-8-17(26)21(28)18(27)9-14/h7-9,11,15,19H,4-6,10H2,1-3H3/t15-,19+/m1/s1
InChIKeyVYGUZLXROVRBEK-BEFAXECRSA-N
MW480.49 g/mol
LogP4.46
Rot. Bonds2

About (2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

(2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146454964) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is (2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name(2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146454964
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name(2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1cnn2c(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)c(C)nc2c1
InChIInChI=1S/C25H23F3N6O/c1-12-7-20-30-13(2)23(34(20)29-11-12)25(35)33-15-5-4-6-19(33)22-16(10-15)24(32(3)31-22)14-8-17(26)21(28)18(27)9-14/h7-9,11,15,19H,4-6,10H2,1-3H3/t15-,19+/m1/s1
InChIKeyVYGUZLXROVRBEK-BEFAXECRSA-N
XLogP4.46
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of (2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146454964) is (2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for (2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for (2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cc1cnn2c(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)c(C)nc2c1.
What is the InChIKey of (2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is VYGUZLXROVRBEK-BEFAXECRSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-12-7-20-30-13(2)23(34(20)29-11-12)25(35)33-15-5-4-6-19(33)22-16(10-15)24(32(3)31-22)14-8-17(26)21(28)18(27)9-14/h7-9,11,15,19H,4-6,10H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of (2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
(2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 480.49 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146454964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).