N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

C28H36FN8O2+ — CID 123797815

About N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 123797815) has the molecular formula C28H36FN8O2+ and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• PubChem CID: 123797815
• Molecular Formula: C28H36FN8O2+
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.29
• IUPAC Name: N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• SMILES: Cc1cc(-c2ccnc(NC3=C[N+](=CC4CCNCC4F)N=C3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C28H35FN8O2/c1-18(2)39-24-16-36(17-24)28(38)32-11-21-5-4-20(10-19(21)3)26-7-9-31-27(35-26)34-23-12-33-37(15-23)14-22-6-8-30-13-25(22)29/h4-5,7,9-10,12,14-15,18,22,24-25,30H,6,8,11,13,16-17H2,1-3H3,(H-,31,32,34,35,38)/p+1
• InChIKey: MALPUGTXQRSSJL-UHFFFAOYSA-O
• XLogP: 3.05
• TPSA: 106.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The IUPAC name of N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 123797815) is N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

What is the SMILES notation for N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The canonical SMILES for N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is Cc1cc(-c2ccnc(NC3=C[N+](=CC4CCNCC4F)N=C3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.

What is the InChIKey of N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The InChIKey is MALPUGTXQRSSJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35FN8O2/c1-18(2)39-24-16-36(17-24)28(38)32-11-21-5-4-20(10-19(21)3)26-7-9-31-27(35-26)34-23-12-33-37(15-23)14-22-6-8-30-13-25(22)29/h4-5,7,9-10,12,14-15,18,22,24-25,30H,6,8,11,13,16-17H2,1-3H3,(H-,31,32,34,35,38)/p+1.

What are the key properties of N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[1-[(3-fluoropiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 123797815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).