1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide

C22H29FN6O2 — CID 159228076

About 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 159228076) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

• Compound Name: 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide
• PubChem CID: 159228076
• Molecular Formula: C22H29FN6O2
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.23
• IUPAC Name: 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide
• SMILES: C/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(N[C@H]3CCOC3)CCN(C(C)=O)C2)c(F)c1
• InChI: InChI=1S/C22H29FN6O2/c1-14(30)29-7-5-20(27-17-6-8-31-13-17)18(12-29)22(25)28-21-4-3-15(9-19(21)23)16(10-24)11-26-2/h3-4,9-11,17,27H,5-8,12-13,24H2,1-2H3,(H2,25,28)/b16-10?,26-11+/t17-/m0/s1
• InChIKey: WWZFYCUBGNMOAT-OGUPYEOTSA-N
• XLogP: 1.70
• TPSA: 118.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide?

The IUPAC name of 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 159228076) is 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide.

What is the SMILES notation for 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide?

The canonical SMILES for 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(N[C@H]3CCOC3)CCN(C(C)=O)C2)c(F)c1.

What is the InChIKey of 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide?

The InChIKey is WWZFYCUBGNMOAT-OGUPYEOTSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-14(30)29-7-5-20(27-17-6-8-31-13-17)18(12-29)22(25)28-21-4-3-15(9-19(21)23)16(10-24)11-26-2/h3-4,9-11,17,27H,5-8,12-13,24H2,1-2H3,(H2,25,28)/b16-10?,26-11+/t17-/m0/s1.

What are the key properties of 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide?

1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 428.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 159228076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).