(3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile

C26H17ClF3N7O3 — CID 172537872

About (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile

(3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile (PubChem CID 172537872) has the molecular formula C26H17ClF3N7O3 and a molecular weight of 567.92 g/mol. Its IUPAC name is (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile
• PubChem CID: 172537872
• Molecular Formula: C26H17ClF3N7O3
• Molecular Weight: 567.92 g/mol
• Exact Mass: 567.10
• IUPAC Name: (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile
• SMILES: COc1nc(N2CC[C@@H](C#N)C2)cc2c1c(=O)n(-c1cnc3cc(F)c(F)cn13)c(=O)n2-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H17ClF3N7O3/c1-40-24-23-19(8-21(33-24)34-5-4-13(9-31)11-34)36(14-2-3-16(28)15(27)6-14)26(39)37(25(23)38)22-10-32-20-7-17(29)18(30)12-35(20)22/h2-3,6-8,10,12-13H,4-5,11H2,1H3/t13-/m0/s1
• InChIKey: YKDTVZIAEVNHQM-ZDUSSCGKSA-N
• XLogP: 3.61
• TPSA: 110.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.92
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile?

The IUPAC name of (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile (CID 172537872) is (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile?

The canonical SMILES for (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile is COc1nc(N2CC[C@@H](C#N)C2)cc2c1c(=O)n(-c1cnc3cc(F)c(F)cn13)c(=O)n2-c1ccc(F)c(Cl)c1.

What is the InChIKey of (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile?

The InChIKey is YKDTVZIAEVNHQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H17ClF3N7O3/c1-40-24-23-19(8-21(33-24)34-5-4-13(9-31)11-34)36(14-2-3-16(28)15(27)6-14)26(39)37(25(23)38)22-10-32-20-7-17(29)18(30)12-35(20)22/h2-3,6-8,10,12-13H,4-5,11H2,1H3/t13-/m0/s1.

What are the key properties of (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile?

(3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile has a molecular weight of 567.92 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[1-(3-chloro-4-fluorophenyl)-3-(6,7-difluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxy-2,4-dioxopyrido[4,3-d]pyrimidin-7-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 172537872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).