3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide

C28H24Cl2FN5O2 — CID 144738325

About 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide

3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide (PubChem CID 144738325) has the molecular formula C28H24Cl2FN5O2 and a molecular weight of 552.44 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide
• PubChem CID: 144738325
• Molecular Formula: C28H24Cl2FN5O2
• Molecular Weight: 552.44 g/mol
• Exact Mass: 551.13
• IUPAC Name: 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide
• SMILES: O=C(N[C@H]1C[C@H](c2cccc(F)c2)N(c2ccc3ncc(C4=CCCC4)n3n2)C1)c1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C28H24Cl2FN5O2/c29-18-11-21(27(37)22(30)12-18)28(38)33-20-13-23(17-6-3-7-19(31)10-17)35(15-20)26-9-8-25-32-14-24(36(25)34-26)16-4-1-2-5-16/h3-4,6-12,14,20,23,37H,1-2,5,13,15H2,(H,33,38)/t20-,23+/m0/s1
• InChIKey: VESUBLHYSNFSJZ-NZQKXSOJSA-N
• XLogP: 6.20
• TPSA: 82.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.44
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide?

The IUPAC name of 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide (CID 144738325) is 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide.

What is the SMILES notation for 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide?

The canonical SMILES for 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide is O=C(N[C@H]1C[C@H](c2cccc(F)c2)N(c2ccc3ncc(C4=CCCC4)n3n2)C1)c1cc(Cl)cc(Cl)c1O.

What is the InChIKey of 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide?

The InChIKey is VESUBLHYSNFSJZ-NZQKXSOJSA-N. The full InChI is InChI=1S/C28H24Cl2FN5O2/c29-18-11-21(27(37)22(30)12-18)28(38)33-20-13-23(17-6-3-7-19(31)10-17)35(15-20)26-9-8-25-32-14-24(36(25)34-26)16-4-1-2-5-16/h3-4,6-12,14,20,23,37H,1-2,5,13,15H2,(H,33,38)/t20-,23+/m0/s1.

What are the key properties of 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide?

3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide has a molecular weight of 552.44 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide is sourced from PubChem (CID 144738325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).