N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C44H48F2N11O2+ — CID 91018909

About N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 91018909) has the molecular formula C44H48F2N11O2+ and a molecular weight of 800.94 g/mol. Its IUPAC name is N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
• PubChem CID: 91018909
• Molecular Formula: C44H48F2N11O2+
• Molecular Weight: 800.94 g/mol
• Exact Mass: 800.40
• IUPAC Name: N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
• SMILES: CN(C[n+]1c(NC(=O)C2CC2)nn2c(-c3ccc(CN4CCC(F)(F)C4)cc3)cccc21)C1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
• InChI: InChI=1S/C44H47F2N11O2/c1-52(35-20-22-53(26-35)24-29-8-12-31(13-9-29)36-4-2-6-38-47-42(50-56(36)38)48-40(58)33-16-17-33)28-55-39-7-3-5-37(57(39)51-43(55)49-41(59)34-18-19-34)32-14-10-30(11-15-32)25-54-23-21-44(45,46)27-54/h2-15,33-35H,16-28H2,1H3,(H-,48,49,50,51,58,59)/p+1
• InChIKey: YEEMWZGHXNMAJZ-UHFFFAOYSA-O
• XLogP: 5.70
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.94
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 91018909) is N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is CN(C[n+]1c(NC(=O)C2CC2)nn2c(-c3ccc(CN4CCC(F)(F)C4)cc3)cccc21)C1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1.

What is the InChIKey of N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The InChIKey is YEEMWZGHXNMAJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H47F2N11O2/c1-52(35-20-22-53(26-35)24-29-8-12-31(13-9-29)36-4-2-6-38-47-42(50-56(36)38)48-40(58)33-16-17-33)28-55-39-7-3-5-37(57(39)51-43(55)49-41(59)34-18-19-34)32-14-10-30(11-15-32)25-54-23-21-44(45,46)27-54/h2-15,33-35H,16-28H2,1H3,(H-,48,49,50,51,58,59)/p+1.

What are the key properties of N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 800.94 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[[3-[[2-(cyclopropanecarbonylamino)-5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl]methyl-methylamino]pyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 91018909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).