(4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

C18H21F3N6O2 — CID 149174982

About (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 149174982) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
• PubChem CID: 149174982
• Molecular Formula: C18H21F3N6O2
• Molecular Weight: 410.40 g/mol
• Exact Mass: 410.17
• IUPAC Name: (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
• SMILES: C[C@@H](Oc1nc(C(=CN)/C=N/CC(F)(F)F)cc2ncn(C)c12)[C@H]1CNC(=O)C1
• InChI: InChI=1S/C18H21F3N6O2/c1-10(11-3-15(28)24-7-11)29-17-16-14(25-9-27(16)2)4-13(26-17)12(5-22)6-23-8-18(19,20)21/h4-6,9-11H,3,7-8,22H2,1-2H3,(H,24,28)/b12-5?,23-6+/t10-,11-/m1/s1
• InChIKey: HAWPZBNCXHLIDI-HOXSWYQOSA-N
• XLogP: 1.80
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.40
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The IUPAC name of (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (CID 149174982) is (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The canonical SMILES for (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1nc(C(=CN)/C=N/CC(F)(F)F)cc2ncn(C)c12)[C@H]1CNC(=O)C1.

What is the InChIKey of (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

The InChIKey is HAWPZBNCXHLIDI-HOXSWYQOSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-10(11-3-15(28)24-7-11)29-17-16-14(25-9-27(16)2)4-13(26-17)12(5-22)6-23-8-18(19,20)21/h4-6,9-11H,3,7-8,22H2,1-2H3,(H,24,28)/b12-5?,23-6+/t10-,11-/m1/s1.

What are the key properties of (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?

(4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 410.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R)-1-[6-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 149174982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).