1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C23H26FN7O2 — CID 145092254

IUPAC1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2ccc(-c3cn(C)nc3C#N)cc2F)C1
InChIInChI=1S/C23H26FN7O2/c1-14(32)31-7-5-20(27-16-6-8-33-13-16)18(12-31)23(26)28-21-4-3-15(9-19(21)24)17-11-30(2)29-22(17)10-25/h3-4,9,11,16,27H,5-8,12-13H2,1-2H3,(H2,26,28)
InChIKeyNHEYODHVXADEST-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.97
Rot. Bonds5

About 1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 145092254) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID145092254
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2ccc(-c3cn(C)nc3C#N)cc2F)C1
InChIInChI=1S/C23H26FN7O2/c1-14(32)31-7-5-20(27-16-6-8-33-13-16)18(12-31)23(26)28-21-4-3-15(9-19(21)24)17-11-30(2)29-22(17)10-25/h3-4,9,11,16,27H,5-8,12-13H2,1-2H3,(H2,26,28)
InChIKeyNHEYODHVXADEST-UHFFFAOYSA-N
XLogP1.97
TPSA121.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 145092254) is 1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2ccc(-c3cn(C)nc3C#N)cc2F)C1.
What is the InChIKey of 1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is NHEYODHVXADEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-14(32)31-7-5-20(27-16-6-8-33-13-16)18(12-31)23(26)28-21-4-3-15(9-19(21)24)17-11-30(2)29-22(17)10-25/h3-4,9,11,16,27H,5-8,12-13H2,1-2H3,(H2,26,28).
What are the key properties of 1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 451.51 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[4-(3-cyano-1-methylpyrazol-4-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 145092254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).