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

C23H31FN6O2 — CID 147206851

About 1-acetyl-N'-[4-(1-amino-3-methyliminobut-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-methyliminobut-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 147206851) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(1-amino-3-methyliminobut-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-methyliminobut-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide
• PubChem CID: 147206851
• Molecular Formula: C23H31FN6O2
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.25
• IUPAC Name: 1-acetyl-N'-[4-(1-amino-3-methyliminobut-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide
• SMILES: C/N=C(\C)C(=CN)c1ccc(/N=C(\N)C2=C(N[C@H]3CCOC3)CCN(C(C)=O)C2)c(F)c1
• InChI: InChI=1S/C23H31FN6O2/c1-14(27-3)18(11-25)16-4-5-22(20(24)10-16)29-23(26)19-12-30(15(2)31)8-6-21(19)28-17-7-9-32-13-17/h4-5,10-11,17,28H,6-9,12-13,25H2,1-3H3,(H2,26,29)/b18-11?,27-14+/t17-/m0/s1
• InChIKey: CPHFQCDYGBHBGP-NWQWCKFJSA-N
• XLogP: 2.09
• TPSA: 118.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	2.09
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-methyliminobut-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-methyliminobut-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 147206851) is 1-acetyl-N'-[4-(1-amino-3-methyliminobut-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-methyliminobut-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-methyliminobut-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C(\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-methyliminobut-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide?

The InChIKey is CPHFQCDYGBHBGP-NWQWCKFJSA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-14(27-3)18(11-25)16-4-5-22(20(24)10-16)29-23(26)19-12-30(15(2)31)8-6-21(19)28-17-7-9-32-13-17/h4-5,10-11,17,28H,6-9,12-13,25H2,1-3H3,(H2,26,29)/b18-11?,27-14+/t17-/m0/s1.

What are the key properties of 1-acetyl-N'-[4-(1-amino-3-methyliminobut-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-methyliminobut-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 442.54 g/mol, XLogP of 2.09, 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-methyliminobut-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 147206851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).