3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium

C30H27F3N7O3+ — CID 147950279

About 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium

3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium (PubChem CID 147950279) has the molecular formula C30H27F3N7O3+ and a molecular weight of 590.59 g/mol. Its IUPAC name is 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium.

Molecular Properties

• Compound Name: 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium
• PubChem CID: 147950279
• Molecular Formula: C30H27F3N7O3+
• Molecular Weight: 590.59 g/mol
• Exact Mass: 590.21
• IUPAC Name: 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(/[NH+]=C/C=CN)ccc2=O)ccc1F
• InChI: InChI=1S/C30H26F3N7O3/c1-35-30(43)23-15-19(5-6-24(23)33)22-4-2-10-37-29(22)25(14-18-12-20(31)16-21(32)13-18)38-27(41)17-40-28(42)8-7-26(39-40)36-11-3-9-34/h2-13,15-16,25H,14,17,34H2,1H3,(H,35,43)(H,38,41)/p+1/b9-3?,36-11+/t25-/m0/s1
• InChIKey: MDLKCBZUDPADRE-AVAYNHKDSA-O
• XLogP: 1.44
• TPSA: 145.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium?

The IUPAC name of 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium (CID 147950279) is 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium.

What is the SMILES notation for 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium?

The canonical SMILES for 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(/[NH+]=C/C=CN)ccc2=O)ccc1F.

What is the InChIKey of 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium?

The InChIKey is MDLKCBZUDPADRE-AVAYNHKDSA-O. The full InChI is InChI=1S/C30H26F3N7O3/c1-35-30(43)23-15-19(5-6-24(23)33)22-4-2-10-37-29(22)25(14-18-12-20(31)16-21(32)13-18)38-27(41)17-40-28(42)8-7-26(39-40)36-11-3-9-34/h2-13,15-16,25H,14,17,34H2,1H3,(H,35,43)(H,38,41)/p+1/b9-3?,36-11+/t25-/m0/s1.

What are the key properties of 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium?

3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium has a molecular weight of 590.59 g/mol, XLogP of 1.44, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium is sourced from PubChem (CID 147950279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).