3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione

C26H20F4N6O4 — CID 172537968

About 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione

3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 172537968) has the molecular formula C26H20F4N6O4 and a molecular weight of 556.48 g/mol. Its IUPAC name is 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 172537968
• Molecular Formula: C26H20F4N6O4
• Molecular Weight: 556.48 g/mol
• Exact Mass: 556.15
• IUPAC Name: 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COc1nc(N2CC[C@@H](O)C2)cc2c1c(=O)n(-c1cnc3cc(F)ccn13)c(=O)n2Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C26H20F4N6O4/c1-40-24-22-18(9-20(32-24)33-4-3-15(37)12-33)35(11-13-6-16(28)23(30)17(29)7-13)26(39)36(25(22)38)21-10-31-19-8-14(27)2-5-34(19)21/h2,5-10,15,37H,3-4,11-12H2,1H3/t15-/m1/s1
• InChIKey: ZTEOWFPRQNDJCJ-OAHLLOKOSA-N
• XLogP: 2.38
• TPSA: 106.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione (CID 172537968) is 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione is COc1nc(N2CC[C@@H](O)C2)cc2c1c(=O)n(-c1cnc3cc(F)ccn13)c(=O)n2Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is ZTEOWFPRQNDJCJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H20F4N6O4/c1-40-24-22-18(9-20(32-24)33-4-3-15(37)12-33)35(11-13-6-16(28)23(30)17(29)7-13)26(39)36(25(22)38)21-10-31-19-8-14(27)2-5-34(19)21/h2,5-10,15,37H,3-4,11-12H2,1H3/t15-/m1/s1.

What are the key properties of 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione?

3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 556.48 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 172537968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).