(7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one

C20H21ClF4N4O2 — CID 138525975

About (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one

(7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one (PubChem CID 138525975) has the molecular formula C20H21ClF4N4O2 and a molecular weight of 460.86 g/mol. Its IUPAC name is (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one
• PubChem CID: 138525975
• Molecular Formula: C20H21ClF4N4O2
• Molecular Weight: 460.86 g/mol
• Exact Mass: 460.13
• IUPAC Name: (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one
• SMILES: C[C@@H]1COCCN1c1nc2n(c(=O)c1F)C[C@@](C)(C(F)(F)F)C2Cc1ccnc(Cl)c1
• InChI: InChI=1S/C20H21ClF4N4O2/c1-11-9-31-6-5-28(11)17-15(22)18(30)29-10-19(2,20(23,24)25)13(16(29)27-17)7-12-3-4-26-14(21)8-12/h3-4,8,11,13H,5-7,9-10H2,1-2H3/t11-,13?,19-/m1/s1
• InChIKey: ZZSMOIIDHRWUKJ-QCHARMKFSA-N
• XLogP: 3.56
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.86
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one?

The IUPAC name of (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one (CID 138525975) is (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one.

What is the SMILES notation for (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one?

The canonical SMILES for (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one is C[C@@H]1COCCN1c1nc2n(c(=O)c1F)C[C@@](C)(C(F)(F)F)C2Cc1ccnc(Cl)c1.

What is the InChIKey of (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one?

The InChIKey is ZZSMOIIDHRWUKJ-QCHARMKFSA-N. The full InChI is InChI=1S/C20H21ClF4N4O2/c1-11-9-31-6-5-28(11)17-15(22)18(30)29-10-19(2,20(23,24)25)13(16(29)27-17)7-12-3-4-26-14(21)8-12/h3-4,8,11,13H,5-7,9-10H2,1-2H3/t11-,13?,19-/m1/s1.

What are the key properties of (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one?

(7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one has a molecular weight of 460.86 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-8-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-7-methyl-2-[(3R)-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,8-dihydropyrrolo[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 138525975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).