7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine

C25H19ClF3N7OS — CID 89470121

About 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine

7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine (PubChem CID 89470121) has the molecular formula C25H19ClF3N7OS and a molecular weight of 557.99 g/mol. Its IUPAC name is 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
• PubChem CID: 89470121
• Molecular Formula: C25H19ClF3N7OS
• Molecular Weight: 557.99 g/mol
• Exact Mass: 557.10
• IUPAC Name: 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(Oc4ccc(C(F)(F)F)cc4)C3)c2c1Cl
• InChI: InChI=1S/C25H19ClF3N7OS/c1-2-17-20(26)19-22(33-17)34-24(38-16-9-18-21(32-10-16)31-8-7-30-18)35-23(19)36-11-15(12-36)37-14-5-3-13(4-6-14)25(27,28)29/h3-10,15H,2,11-12H2,1H3,(H,33,34,35)
• InChIKey: NEXYXXIXFSEIPT-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.99
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?

The IUPAC name of 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine (CID 89470121) is 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine.

What is the SMILES notation for 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?

The canonical SMILES for 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(Oc4ccc(C(F)(F)F)cc4)C3)c2c1Cl.

What is the InChIKey of 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?

The InChIKey is NEXYXXIXFSEIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N7OS/c1-2-17-20(26)19-22(33-17)34-24(38-16-9-18-21(32-10-16)31-8-7-30-18)35-23(19)36-11-15(12-36)37-14-5-3-13(4-6-14)25(27,28)29/h3-10,15H,2,11-12H2,1H3,(H,33,34,35).

What are the key properties of 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?

7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine has a molecular weight of 557.99 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine is sourced from PubChem (CID 89470121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).