1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide

C37H44F2N6O5 — CID 178149236

About 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide

1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide (PubChem CID 178149236) has the molecular formula C37H44F2N6O5 and a molecular weight of 690.79 g/mol. Its IUPAC name is 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide
• PubChem CID: 178149236
• Molecular Formula: C37H44F2N6O5
• Molecular Weight: 690.79 g/mol
• Exact Mass: 690.33
• IUPAC Name: 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide
• SMILES: C=CC(=O)N1CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3nnc(C(C)F)cc3C)cc2C(=O)N[C@H]2CCOC2)c2ccc(C)c(F)c2)C[C@H]1C
• InChI: InChI=1S/C37H44F2N6O5/c1-7-34(46)45-12-11-44(18-24(45)5)19-33(26-9-8-21(2)30(39)16-26)50-32-15-22(3)28(17-29(32)37(48)40-27-10-13-49-20-27)36(47)41-35-23(4)14-31(25(6)38)42-43-35/h7-9,14-17,24-25,27,33H,1,10-13,18-20H2,2-6H3,(H,40,48)(H,41,43,47)/t24-,25?,27+,33-/m1/s1
• InChIKey: VGKLGCXFSVLQHP-LSMOCWECSA-N
• XLogP: 5.18
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.79
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide (CID 178149236) is 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide is C=CC(=O)N1CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3nnc(C(C)F)cc3C)cc2C(=O)N[C@H]2CCOC2)c2ccc(C)c(F)c2)C[C@H]1C.

What is the InChIKey of 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide?

The InChIKey is VGKLGCXFSVLQHP-LSMOCWECSA-N. The full InChI is InChI=1S/C37H44F2N6O5/c1-7-34(46)45-12-11-44(18-24(45)5)19-33(26-9-8-21(2)30(39)16-26)50-32-15-22(3)28(17-29(32)37(48)40-27-10-13-49-20-27)36(47)41-35-23(4)14-31(25(6)38)42-43-35/h7-9,14-17,24-25,27,33H,1,10-13,18-20H2,2-6H3,(H,40,48)(H,41,43,47)/t24-,25?,27+,33-/m1/s1.

What are the key properties of 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide?

1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 690.79 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[6-(1-fluoroethyl)-4-methylpyridazin-3-yl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-6-methyl-3-N-[(3S)-oxolan-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 178149236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).