2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide

C24H28F4N6O2 — CID 156872055

About 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156872055) has the molecular formula C24H28F4N6O2 and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156872055
• Molecular Formula: C24H28F4N6O2
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1c(F)cn2C[C@H]1CCN(CC(N)=O)C[C@@H]1O
• InChI: InChI=1S/C24H28F4N6O2/c1-2-33(9-15-3-5-17(6-4-15)24(26,27)28)22-21-18(25)11-34(23(21)31-14-30-22)10-16-7-8-32(12-19(16)35)13-20(29)36/h3-6,11,14,16,19,35H,2,7-10,12-13H2,1H3,(H2,29,36)/t16-,19+/m1/s1
• InChIKey: IKFCUDYYZPJKIR-APWZRJJASA-N
• XLogP: 2.78
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156872055) is 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1c(F)cn2C[C@H]1CCN(CC(N)=O)C[C@@H]1O.

What is the InChIKey of 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is IKFCUDYYZPJKIR-APWZRJJASA-N. The full InChI is InChI=1S/C24H28F4N6O2/c1-2-33(9-15-3-5-17(6-4-15)24(26,27)28)22-21-18(25)11-34(23(21)31-14-30-22)10-16-7-8-32(12-19(16)35)13-20(29)36/h3-6,11,14,16,19,35H,2,7-10,12-13H2,1H3,(H2,29,36)/t16-,19+/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 508.52 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156872055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).