N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C55H60F7N18O3+ — CID 90954439

About N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 90954439) has the molecular formula C55H60F7N18O3+ and a molecular weight of 1154.19 g/mol. Its IUPAC name is N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 90954439
• Molecular Formula: C55H60F7N18O3+
• Molecular Weight: 1154.19 g/mol
• Exact Mass: 1153.50
• IUPAC Name: N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1C=C(c2cncc(N3CCN(CC(F)[n+]4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cc(N5C=C(c6cncc(N7CCN(CCOC(C)C)CC7)c6)NN5)c4C)CC3)c2)NN1
• InChI: InChI=1S/C55H59F7N18O3/c1-34(2)83-18-17-74-9-13-76(14-10-74)43-20-38(26-64-28-43)48-32-80(73-71-48)50-24-42(69-53(82)46-22-40(6-8-66-46)55(60,61)62)30-78(36(50)4)51(56)33-75-11-15-77(16-12-75)44-19-37(25-63-29-44)47-31-79(72-70-47)49-23-41(27-67-35(49)3)68-52(81)45-21-39(5-7-65-45)54(57,58)59/h5-8,19-32,34,51H,9-18,33H2,1-4H3,(H5-,65,66,68,69,70,71,72,73,81,82)/p+1
• InChIKey: XZMNCFZKOWJUIT-UHFFFAOYSA-O
• XLogP: 6.60
• TPSA: 203.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1154.19
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 90954439) is N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1C=C(c2cncc(N3CCN(CC(F)[n+]4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cc(N5C=C(c6cncc(N7CCN(CCOC(C)C)CC7)c6)NN5)c4C)CC3)c2)NN1.

What is the InChIKey of N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is XZMNCFZKOWJUIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H59F7N18O3/c1-34(2)83-18-17-74-9-13-76(14-10-74)43-20-38(26-64-28-43)48-32-80(73-71-48)50-24-42(69-53(82)46-22-40(6-8-66-46)55(60,61)62)30-78(36(50)4)51(56)33-75-11-15-77(16-12-75)44-19-37(25-63-29-44)47-31-79(72-70-47)49-23-41(27-67-35(49)3)68-52(81)45-21-39(5-7-65-45)54(57,58)59/h5-8,19-32,34,51H,9-18,33H2,1-4H3,(H5-,65,66,68,69,70,71,72,73,81,82)/p+1.

What are the key properties of N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 1154.19 g/mol, XLogP of 6.60, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[5-[4-[2-fluoro-2-[2-methyl-3-[5-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-5-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridin-1-ium-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 90954439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).