N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide

C29H31F3N6O3 — CID 11238430

About N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide

N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 11238430) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 11238430
• Molecular Formula: C29H31F3N6O3
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.24
• IUPAC Name: N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CN1CCN(CCCNC(=O)c2cnc3c(c2)ncn3-c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)CC1
• InChI: InChI=1S/C29H31F3N6O3/c1-36-13-15-37(16-14-36)12-2-11-33-28(39)22-17-26-27(34-18-22)38(20-35-26)23-5-9-24(10-6-23)40-19-21-3-7-25(8-4-21)41-29(30,31)32/h3-10,17-18,20H,2,11-16,19H2,1H3,(H,33,39)
• InChIKey: MWRFEKZBBPIMGT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 11238430) is N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide is CN1CCN(CCCNC(=O)c2cnc3c(c2)ncn3-c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)CC1.

What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is MWRFEKZBBPIMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-36-13-15-37(16-14-36)12-2-11-33-28(39)22-17-26-27(34-18-22)38(20-35-26)23-5-9-24(10-6-23)40-19-21-3-7-25(8-4-21)41-29(30,31)32/h3-10,17-18,20H,2,11-16,19H2,1H3,(H,33,39).

What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide?

N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 568.60 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylpiperazin-1-yl)propyl]-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 11238430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).