4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid

C26H25ClFN3O2 — CID 175236326

About 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid

4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (PubChem CID 175236326) has the molecular formula C26H25ClFN3O2 and a molecular weight of 465.96 g/mol. Its IUPAC name is 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
• PubChem CID: 175236326
• Molecular Formula: C26H25ClFN3O2
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.16
• IUPAC Name: 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
• SMILES: C=C(c1ccc(-c2ncc3c(n2)CCN(CC(C)CC(=O)O)C3)cc1)c1ccc(Cl)cc1F
• InChI: InChI=1S/C26H25ClFN3O2/c1-16(11-25(32)33)14-31-10-9-24-20(15-31)13-29-26(30-24)19-5-3-18(4-6-19)17(2)22-8-7-21(27)12-23(22)28/h3-8,12-13,16H,2,9-11,14-15H2,1H3,(H,32,33)
• InChIKey: FJJMWMNWSOWJRV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

The IUPAC name of 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (CID 175236326) is 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.

What is the SMILES notation for 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

The canonical SMILES for 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is C=C(c1ccc(-c2ncc3c(n2)CCN(CC(C)CC(=O)O)C3)cc1)c1ccc(Cl)cc1F.

What is the InChIKey of 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

The InChIKey is FJJMWMNWSOWJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O2/c1-16(11-25(32)33)14-31-10-9-24-20(15-31)13-29-26(30-24)19-5-3-18(4-6-19)17(2)22-8-7-21(27)12-23(22)28/h3-8,12-13,16H,2,9-11,14-15H2,1H3,(H,32,33).

What are the key properties of 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid has a molecular weight of 465.96 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is sourced from PubChem (CID 175236326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).