3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide

C29H32F2N6O — CID 122445535

About 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide

3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide (PubChem CID 122445535) has the molecular formula C29H32F2N6O and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide
• PubChem CID: 122445535
• Molecular Formula: C29H32F2N6O
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.26
• IUPAC Name: 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide
• SMILES: C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)c(F)c1)c1ccc(N2CCN[C@@H](C)C2)cc1
• InChI: InChI=1S/C29H32F2N6O/c1-19-17-36(15-14-32-19)23-8-6-22(7-9-23)20(2)34-28(38)12-11-27-35-26-4-3-13-33-29(26)37(27)18-21-5-10-24(30)25(31)16-21/h3-10,13,16,19-20,32H,11-12,14-15,17-18H2,1-2H3,(H,34,38)/t19-,20-/m0/s1
• InChIKey: PFAQVIPOKZVIHM-PMACEKPBSA-N
• XLogP: 4.37
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide?

The IUPAC name of 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide (CID 122445535) is 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide.

What is the SMILES notation for 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide?

The canonical SMILES for 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide is C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)c(F)c1)c1ccc(N2CCN[C@@H](C)C2)cc1.

What is the InChIKey of 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide?

The InChIKey is PFAQVIPOKZVIHM-PMACEKPBSA-N. The full InChI is InChI=1S/C29H32F2N6O/c1-19-17-36(15-14-32-19)23-8-6-22(7-9-23)20(2)34-28(38)12-11-27-35-26-4-3-13-33-29(26)37(27)18-21-5-10-24(30)25(31)16-21/h3-10,13,16,19-20,32H,11-12,14-15,17-18H2,1-2H3,(H,34,38)/t19-,20-/m0/s1.

What are the key properties of 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide?

3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide has a molecular weight of 518.61 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3,4-difluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]ethyl]propanamide is sourced from PubChem (CID 122445535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).