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

C26H31F4N5O2 — CID 167606906

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

1-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (PubChem CID 167606906) has the molecular formula C26H31F4N5O2 and a molecular weight of 521.56 g/mol. Its IUPAC name is 1-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
• PubChem CID: 167606906
• Molecular Formula: C26H31F4N5O2
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.24
• IUPAC Name: 1-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
• SMILES: CC(=O)CN1CCC(Cn2cc(F)c3c(N(Cc4ccc(C(F)(F)F)cc4)C(C)C)ncnc32)C(O)C1
• InChI: InChI=1S/C26H31F4N5O2/c1-16(2)35(11-18-4-6-20(7-5-18)26(28,29)30)25-23-21(27)13-34(24(23)31-15-32-25)12-19-8-9-33(10-17(3)36)14-22(19)37/h4-7,13,15-16,19,22,37H,8-12,14H2,1-3H3
• InChIKey: HFFGVWFXTTVEDA-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (CID 167606906) is 1-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.

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

The canonical SMILES for 1-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is CC(=O)CN1CCC(Cn2cc(F)c3c(N(Cc4ccc(C(F)(F)F)cc4)C(C)C)ncnc32)C(O)C1.

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

The InChIKey is HFFGVWFXTTVEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N5O2/c1-16(2)35(11-18-4-6-20(7-5-18)26(28,29)30)25-23-21(27)13-34(24(23)31-15-32-25)12-19-8-9-33(10-17(3)36)14-22(19)37/h4-7,13,15-16,19,22,37H,8-12,14H2,1-3H3.

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

1-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one has a molecular weight of 521.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is sourced from PubChem (CID 167606906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).