N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide

C40H43F2N12O4+ — CID 123956704

About N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide

N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 123956704) has the molecular formula C40H43F2N12O4+ and a molecular weight of 793.86 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 123956704
• Molecular Formula: C40H43F2N12O4+
• Molecular Weight: 793.86 g/mol
• Exact Mass: 793.35
• IUPAC Name: N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide
• SMILES: COc1ccc(-c2nc(Nc3cnn(CC(=O)NC(C)C[n+]4cc(C)c(-c5ccc(OC)c(F)c5)nc4Nc4cnn(CC(=O)NC5CC5)c4)c3)ncc2C)cc1F
• InChI: InChI=1S/C40H42F2N12O4/c1-23-14-43-39(50-37(23)26-6-10-33(57-4)31(41)12-26)48-29-15-44-53(19-29)21-35(55)46-25(3)18-52-17-24(2)38(27-7-11-34(58-5)32(42)13-27)51-40(52)49-30-16-45-54(20-30)22-36(56)47-28-8-9-28/h6-7,10-17,19-20,25,28H,8-9,18,21-22H2,1-5H3,(H3,43,46,47,48,50,55,56)/p+1
• InChIKey: DMLAINSRXCNFOX-UHFFFAOYSA-O
• XLogP: 4.77
• TPSA: 178.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.86
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide (CID 123956704) is N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide is COc1ccc(-c2nc(Nc3cnn(CC(=O)NC(C)C[n+]4cc(C)c(-c5ccc(OC)c(F)c5)nc4Nc4cnn(CC(=O)NC5CC5)c4)c3)ncc2C)cc1F.

What is the InChIKey of N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is DMLAINSRXCNFOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H42F2N12O4/c1-23-14-43-39(50-37(23)26-6-10-33(57-4)31(41)12-26)48-29-15-44-53(19-29)21-35(55)46-25(3)18-52-17-24(2)38(27-7-11-34(58-5)32(42)13-27)51-40(52)49-30-16-45-54(20-30)22-36(56)47-28-8-9-28/h6-7,10-17,19-20,25,28H,8-9,18,21-22H2,1-5H3,(H3,43,46,47,48,50,55,56)/p+1.

What are the key properties of N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide?

N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 793.86 g/mol, XLogP of 4.77, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 123956704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).