(5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one

C25H28F3N7O2 — CID 172568990

About (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one

(5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 172568990) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one
• PubChem CID: 172568990
• Molecular Formula: C25H28F3N7O2
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.23
• IUPAC Name: (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one
• SMILES: C/C(=N\Nc1cc(N2CCOCC2)c2ncn(C[C@H]3CCC(=O)N3C(F)(F)F)c2n1)c1cccc(C)c1
• InChI: InChI=1S/C25H28F3N7O2/c1-16-4-3-5-18(12-16)17(2)31-32-21-13-20(33-8-10-37-11-9-33)23-24(30-21)34(15-29-23)14-19-6-7-22(36)35(19)25(26,27)28/h3-5,12-13,15,19H,6-11,14H2,1-2H3,(H,30,32)/b31-17+/t19-/m1/s1
• InChIKey: YXAXJKSJEYFGDL-HMNPYCRMSA-N
• XLogP: 3.92
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one?

The IUPAC name of (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one (CID 172568990) is (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one is C/C(=N\Nc1cc(N2CCOCC2)c2ncn(C[C@H]3CCC(=O)N3C(F)(F)F)c2n1)c1cccc(C)c1.

What is the InChIKey of (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one?

The InChIKey is YXAXJKSJEYFGDL-HMNPYCRMSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-16-4-3-5-18(12-16)17(2)31-32-21-13-20(33-8-10-37-11-9-33)23-24(30-21)34(15-29-23)14-19-6-7-22(36)35(19)25(26,27)28/h3-5,12-13,15,19H,6-11,14H2,1-2H3,(H,30,32)/b31-17+/t19-/m1/s1.

What are the key properties of (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one?

(5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 515.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[5-[(2E)-2-[1-(3-methylphenyl)ethylidene]hydrazinyl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]methyl]-1-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 172568990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).