N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

C33H26F3N5O4 — CID 122445626

About N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (PubChem CID 122445626) has the molecular formula C33H26F3N5O4 and a molecular weight of 613.60 g/mol. Its IUPAC name is N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
• PubChem CID: 122445626
• Molecular Formula: C33H26F3N5O4
• Molecular Weight: 613.60 g/mol
• Exact Mass: 613.19
• IUPAC Name: N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
• SMILES: O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)N[C@@H](CN1C(=O)c2ccccc2C1=O)c1ccccc1
• InChI: InChI=1S/C33H26F3N5O4/c34-33(35,36)45-23-14-12-21(13-15-23)19-40-28(38-26-11-6-18-37-30(26)40)16-17-29(42)39-27(22-7-2-1-3-8-22)20-41-31(43)24-9-4-5-10-25(24)32(41)44/h1-15,18,27H,16-17,19-20H2,(H,39,42)/t27-/m0/s1
• InChIKey: ZWMOLGIKVSCCBJ-MHZLTWQESA-N
• XLogP: 5.46
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

The IUPAC name of N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (CID 122445626) is N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.

What is the SMILES notation for N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

The canonical SMILES for N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)N[C@@H](CN1C(=O)c2ccccc2C1=O)c1ccccc1.

What is the InChIKey of N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

The InChIKey is ZWMOLGIKVSCCBJ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H26F3N5O4/c34-33(35,36)45-23-14-12-21(13-15-23)19-40-28(38-26-11-6-18-37-30(26)40)16-17-29(42)39-27(22-7-2-1-3-8-22)20-41-31(43)24-9-4-5-10-25(24)32(41)44/h1-15,18,27H,16-17,19-20H2,(H,39,42)/t27-/m0/s1.

What are the key properties of N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide has a molecular weight of 613.60 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is sourced from PubChem (CID 122445626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).