2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile

C25H18Cl2F4N6O3 — CID 176510607

About 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510607) has the molecular formula C25H18Cl2F4N6O3 and a molecular weight of 597.36 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
• PubChem CID: 176510607
• Molecular Formula: C25H18Cl2F4N6O3
• Molecular Weight: 597.36 g/mol
• Exact Mass: 596.08
• IUPAC Name: 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
• SMILES: N#CCn1c(N2CCC(O)(C(F)(F)F)CC2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cnc3cc(Cl)ccn23)c1=O
• InChI: InChI=1S/C25H18Cl2F4N6O3/c26-15-3-7-35-18(12-15)33-13-19(35)37-22(38)20(14-1-2-17(28)16(27)11-14)21(36(10-6-32)23(37)39)34-8-4-24(40,5-9-34)25(29,30)31/h1-3,7,11-13,40H,4-5,8-10H2
• InChIKey: QTFSOBDUURCTMT-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 108.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.36
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510607) is 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(N2CCC(O)(C(F)(F)F)CC2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cnc3cc(Cl)ccn23)c1=O.

What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The InChIKey is QTFSOBDUURCTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F4N6O3/c26-15-3-7-35-18(12-15)33-13-19(35)37-22(38)20(14-1-2-17(28)16(27)11-14)21(36(10-6-32)23(37)39)34-8-4-24(40,5-9-34)25(29,30)31/h1-3,7,11-13,40H,4-5,8-10H2.

What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 597.36 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chloro-4-fluorophenyl)-3-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).