(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

C27H27ClF4N6O2 — CID 169127681

About (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 169127681) has the molecular formula C27H27ClF4N6O2 and a molecular weight of 579.00 g/mol. Its IUPAC name is (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
• PubChem CID: 169127681
• Molecular Formula: C27H27ClF4N6O2
• Molecular Weight: 579.00 g/mol
• Exact Mass: 578.18
• IUPAC Name: (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
• SMILES: COc1nc(N2CCN(C(=O)/C=C/CN3CCCC3)CC2)c2cnc(-c3cccc(Cl)c3C(F)(F)F)c(F)c2n1
• InChI: InChI=1S/C27H27ClF4N6O2/c1-40-26-34-24-18(16-33-23(22(24)29)17-6-4-7-19(28)21(17)27(30,31)32)25(35-26)38-14-12-37(13-15-38)20(39)8-5-11-36-9-2-3-10-36/h4-8,16H,2-3,9-15H2,1H3/b8-5+
• InChIKey: QFYUNNAMJSVWGS-VMPITWQZSA-N
• XLogP: 4.81
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.00
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?

The IUPAC name of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (CID 169127681) is (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?

The canonical SMILES for (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is COc1nc(N2CCN(C(=O)/C=C/CN3CCCC3)CC2)c2cnc(-c3cccc(Cl)c3C(F)(F)F)c(F)c2n1.

What is the InChIKey of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?

The InChIKey is QFYUNNAMJSVWGS-VMPITWQZSA-N. The full InChI is InChI=1S/C27H27ClF4N6O2/c1-40-26-34-24-18(16-33-23(22(24)29)17-6-4-7-19(28)21(17)27(30,31)32)25(35-26)38-14-12-37(13-15-38)20(39)8-5-11-36-9-2-3-10-36/h4-8,16H,2-3,9-15H2,1H3/b8-5+.

What are the key properties of (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?

(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 579.00 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 169127681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).