[(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium

C23H32FN6O+ — CID 145090933

IUPAC[(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)c1cc(N/C(=N\C)C2=C(NCC3CC3)CCN(C(C)=O)C2)ccc1F
InChIInChI=1S/C23H31FN6O/c1-15(31)30-9-8-22(28-12-16-4-5-16)20(14-30)23(27-3)29-18-6-7-21(24)19(10-18)17(11-25)13-26-2/h6-7,10-11,13,16,25-26,28H,4-5,8-9,12,14H2,1-3H3,(H,27,29)/p+1/b17-13+,25-11+
InChIKeyBAHCCZYUUWRUIH-UQGCIUDZSA-O
MW427.55 g/mol
LogP1.96
Rot. Bonds8

About [(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium

[(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium (PubChem CID 145090933) has the molecular formula C23H32FN6O+ and a molecular weight of 427.55 g/mol. Its IUPAC name is [(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium
PubChem CID145090933
Molecular FormulaC23H32FN6O+
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name[(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)c1cc(N/C(=N\C)C2=C(NCC3CC3)CCN(C(C)=O)C2)ccc1F
InChIInChI=1S/C23H31FN6O/c1-15(31)30-9-8-22(28-12-16-4-5-16)20(14-30)23(27-3)29-18-6-7-21(24)19(10-18)17(11-25)13-26-2/h6-7,10-11,13,16,25-26,28H,4-5,8-9,12,14H2,1-3H3,(H,27,29)/p+1/b17-13+,25-11+
InChIKeyBAHCCZYUUWRUIH-UQGCIUDZSA-O
XLogP1.96
TPSA97.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium (CID 145090933) is [(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(=C\[NH2+]C)c1cc(N/C(=N\C)C2=C(NCC3CC3)CCN(C(C)=O)C2)ccc1F.
What is the InChIKey of [(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is BAHCCZYUUWRUIH-UQGCIUDZSA-O. The full InChI is InChI=1S/C23H31FN6O/c1-15(31)30-9-8-22(28-12-16-4-5-16)20(14-30)23(27-3)29-18-6-7-21(24)19(10-18)17(11-25)13-26-2/h6-7,10-11,13,16,25-26,28H,4-5,8-9,12,14H2,1-3H3,(H,27,29)/p+1/b17-13+,25-11+.
What are the key properties of [(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium?
[(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 427.55 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 145090933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).