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

C29H38FN8O2+ — CID 123669856

About N-[[4-[2-[[1-[(3-fluoro-1-methylpiperidin-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-fluoro-1-methylpiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 123669856) has the molecular formula C29H38FN8O2+ and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[[4-[2-[[1-[(3-fluoro-1-methylpiperidin-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-fluoro-1-methylpiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• PubChem CID: 123669856
• Molecular Formula: C29H38FN8O2+
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.31
• IUPAC Name: N-[[4-[2-[[1-[(3-fluoro-1-methylpiperidin-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+](=CC4CCN(C)CC4F)N=C3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C29H37FN8O2/c1-19(2)40-25-16-37(17-25)29(39)32-12-22-6-5-21(11-20(22)3)27-7-9-31-28(35-27)34-24-13-33-38(15-24)14-23-8-10-36(4)18-26(23)30/h5-7,9,11,13-15,19,23,25-26H,8,10,12,16-18H2,1-4H3,(H-,31,32,34,35,39)/p+1
• InChIKey: ZESUQQJCNFWWDN-UHFFFAOYSA-O
• XLogP: 3.40
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
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-fluoro-1-methylpiperidin-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-fluoro-1-methylpiperidin-4-yl)methylidene]pyrazol-1-ium-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 123669856) is N-[[4-[2-[[1-[(3-fluoro-1-methylpiperidin-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-fluoro-1-methylpiperidin-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-fluoro-1-methylpiperidin-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+](=CC4CCN(C)CC4F)N=C3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.

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

The InChIKey is ZESUQQJCNFWWDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H37FN8O2/c1-19(2)40-25-16-37(17-25)29(39)32-12-22-6-5-21(11-20(22)3)27-7-9-31-28(35-27)34-24-13-33-38(15-24)14-23-8-10-36(4)18-26(23)30/h5-7,9,11,13-15,19,23,25-26H,8,10,12,16-18H2,1-4H3,(H-,31,32,34,35,39)/p+1.

What are the key properties of N-[[4-[2-[[1-[(3-fluoro-1-methylpiperidin-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-fluoro-1-methylpiperidin-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 549.68 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[1-[(3-fluoro-1-methylpiperidin-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 123669856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).