N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide

C50H55F6N14O2+ — CID 123810173

About N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide

N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide (PubChem CID 123810173) has the molecular formula C50H55F6N14O2+ and a molecular weight of 998.07 g/mol. Its IUPAC name is N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide
• PubChem CID: 123810173
• Molecular Formula: C50H55F6N14O2+
• Molecular Weight: 998.07 g/mol
• Exact Mass: 997.45
• IUPAC Name: N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide
• SMILES: Nc1ccc(C2CCC(N3CC(NC(=O)CNc4nc[n+](-c5cnc(C6CCC(N7CC(NC(=O)CNc8ncnc9ccc(C(F)(F)F)cc89)C7)CC6)c(N)c5)c5ccc(C(F)(F)F)cc45)C3)CC2)nc1
• InChI: InChI=1S/C50H54F6N14O2/c51-49(52,53)30-5-12-42-38(15-30)47(64-26-63-42)61-20-44(71)66-34-24-69(25-34)36-10-3-29(4-11-36)46-40(58)17-37(19-60-46)70-27-65-48(39-16-31(50(54,55)56)6-14-43(39)70)62-21-45(72)67-33-22-68(23-33)35-8-1-28(2-9-35)41-13-7-32(57)18-59-41/h5-7,12-19,26-29,33-36H,1-4,8-11,20-25,57-58H2,(H3,61,63,64,66,67,71,72)/p+1
• InChIKey: BMQWXRBOHOFESE-UHFFFAOYSA-O
• XLogP: 6.32
• TPSA: 209.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	998.07
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
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-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide?

The IUPAC name of N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide (CID 123810173) is N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide.

What is the SMILES notation for N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide?

The canonical SMILES for N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide is Nc1ccc(C2CCC(N3CC(NC(=O)CNc4nc[n+](-c5cnc(C6CCC(N7CC(NC(=O)CNc8ncnc9ccc(C(F)(F)F)cc89)C7)CC6)c(N)c5)c5ccc(C(F)(F)F)cc45)C3)CC2)nc1.

What is the InChIKey of N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide?

The InChIKey is BMQWXRBOHOFESE-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H54F6N14O2/c51-49(52,53)30-5-12-42-38(15-30)47(64-26-63-42)61-20-44(71)66-34-24-69(25-34)36-10-3-29(4-11-36)46-40(58)17-37(19-60-46)70-27-65-48(39-16-31(50(54,55)56)6-14-43(39)70)62-21-45(72)67-33-22-68(23-33)35-8-1-28(2-9-35)41-13-7-32(57)18-59-41/h5-7,12-19,26-29,33-36H,1-4,8-11,20-25,57-58H2,(H3,61,63,64,66,67,71,72)/p+1.

What are the key properties of N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide?

N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide has a molecular weight of 998.07 g/mol, XLogP of 6.32, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-[5-amino-6-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]-3-pyridinyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]acetamide is sourced from PubChem (CID 123810173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).