2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide

C25H30F4N6O — CID 156872012

About 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide

2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide (PubChem CID 156872012) has the molecular formula C25H30F4N6O and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
• PubChem CID: 156872012
• Molecular Formula: C25H30F4N6O
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
• SMILES: CC(C)N(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1c(F)cn2CC1CCN(CC(N)=O)CC1
• InChI: InChI=1S/C25H30F4N6O/c1-16(2)35(12-17-3-5-19(6-4-17)25(27,28)29)24-22-20(26)13-34(23(22)31-15-32-24)11-18-7-9-33(10-8-18)14-21(30)36/h3-6,13,15-16,18H,7-12,14H2,1-2H3,(H2,30,36)
• InChIKey: RRJIBDBYDAWUMD-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide (CID 156872012) is 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide is CC(C)N(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1c(F)cn2CC1CCN(CC(N)=O)CC1.

What is the InChIKey of 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?

The InChIKey is RRJIBDBYDAWUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N6O/c1-16(2)35(12-17-3-5-19(6-4-17)25(27,28)29)24-22-20(26)13-34(23(22)31-15-32-24)11-18-7-9-33(10-8-18)14-21(30)36/h3-6,13,15-16,18H,7-12,14H2,1-2H3,(H2,30,36).

What are the key properties of 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide?

2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide has a molecular weight of 506.55 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 156872012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).