N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide

C30H22FN7O — CID 118538757

About N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide

N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide (PubChem CID 118538757) has the molecular formula C30H22FN7O and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide.

Molecular Properties

• Compound Name: N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
• PubChem CID: 118538757
• Molecular Formula: C30H22FN7O
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc4n3CCC4)ccc2n1)c1cccc(-c2cccnc2)c1
• InChI: InChI=1S/C30H22FN7O/c31-23-10-8-19(9-11-23)28-29(37-15-3-7-26(37)35-28)24-12-13-27-33-25(18-38(27)36-24)34-30(39)21-5-1-4-20(16-21)22-6-2-14-32-17-22/h1-2,4-6,8-14,16-18H,3,7,15H2,(H,34,39)
• InChIKey: PCORWJOAGSQYQC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 90.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?

The IUPAC name of N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide (CID 118538757) is N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide.

What is the SMILES notation for N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?

The canonical SMILES for N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc4n3CCC4)ccc2n1)c1cccc(-c2cccnc2)c1.

What is the InChIKey of N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?

The InChIKey is PCORWJOAGSQYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN7O/c31-23-10-8-19(9-11-23)28-29(37-15-3-7-26(37)35-28)24-12-13-27-33-25(18-38(27)36-24)34-30(39)21-5-1-4-20(16-21)22-6-2-14-32-17-22/h1-2,4-6,8-14,16-18H,3,7,15H2,(H,34,39).

What are the key properties of N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?

N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide has a molecular weight of 515.55 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 118538757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).