7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C29H28F3N7O2 — CID 161394013

About 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 161394013) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 161394013
• Molecular Formula: C29H28F3N7O2
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.23
• IUPAC Name: 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CN1CCC(c2ccn(-c3ccc(CN4C(=O)Cc5cnc(-c6cccnc6OCC(F)(F)F)nc54)cc3)n2)CC1
• InChI: InChI=1S/C29H28F3N7O2/c1-37-12-8-20(9-13-37)24-10-14-39(36-24)22-6-4-19(5-7-22)17-38-25(40)15-21-16-34-26(35-27(21)38)23-3-2-11-33-28(23)41-18-29(30,31)32/h2-7,10-11,14,16,20H,8-9,12-13,15,17-18H2,1H3
• InChIKey: CQFRVSHRYAWRIS-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 161394013) is 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CN1CCC(c2ccn(-c3ccc(CN4C(=O)Cc5cnc(-c6cccnc6OCC(F)(F)F)nc54)cc3)n2)CC1.

What is the InChIKey of 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is CQFRVSHRYAWRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-37-12-8-20(9-13-37)24-10-14-39(36-24)22-6-4-19(5-7-22)17-38-25(40)15-21-16-34-26(35-27(21)38)23-3-2-11-33-28(23)41-18-29(30,31)32/h2-7,10-11,14,16,20H,8-9,12-13,15,17-18H2,1H3.

What are the key properties of 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 563.58 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 161394013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).