N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C28H28F3N5O4S — CID 163375509

About N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375509) has the molecular formula C28H28F3N5O4S and a molecular weight of 587.62 g/mol. Its IUPAC name is N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375509
• Molecular Formula: C28H28F3N5O4S
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.18
• IUPAC Name: N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cc(S(=O)(=O)C(F)(F)F)ccc3C)cc2c1N[C@H]1CCOC1
• InChI: InChI=1S/C28H28F3N5O4S/c1-3-17-10-20(37)5-7-24(17)35-27(32)23-13-33-36-14-18(11-25(36)26(23)34-19-8-9-40-15-19)22-12-21(6-4-16(22)2)41(38,39)28(29,30)31/h4-7,10-14,19,34,37H,3,8-9,15H2,1-2H3,(H2,32,35)/t19-/m0/s1
• InChIKey: NVISABJJUVSZRE-IBGZPJMESA-N
• XLogP: 5.11
• TPSA: 131.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375509) is N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cc(S(=O)(=O)C(F)(F)F)ccc3C)cc2c1N[C@H]1CCOC1.

What is the InChIKey of N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is NVISABJJUVSZRE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28F3N5O4S/c1-3-17-10-20(37)5-7-24(17)35-27(32)23-13-33-36-14-18(11-25(36)26(23)34-19-8-9-40-15-19)22-12-21(6-4-16(22)2)41(38,39)28(29,30)31/h4-7,10-14,19,34,37H,3,8-9,15H2,1-2H3,(H2,32,35)/t19-/m0/s1.

What are the key properties of N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 587.62 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).