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

C25H30F4N6O2 — CID 166026924

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

2-[(3S,4S)-4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 166026924) has the molecular formula C25H30F4N6O2 and a molecular weight of 522.55 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 166026924
• Molecular Formula: C25H30F4N6O2
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.24
• IUPAC Name: 2-[(3S,4S)-4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: CC(C)N(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1c(F)cn2C[C@@H]1CCN(CC(N)=O)C[C@H]1O
• InChI: InChI=1S/C25H30F4N6O2/c1-15(2)35(9-16-3-5-18(6-4-16)25(27,28)29)24-22-19(26)11-34(23(22)31-14-32-24)10-17-7-8-33(12-20(17)36)13-21(30)37/h3-6,11,14-15,17,20,36H,7-10,12-13H2,1-2H3,(H2,30,37)/t17-,20+/m0/s1
• InChIKey: FYCDWRCQOINTSG-FXAWDEMLSA-N
• XLogP: 3.17
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,4S)-4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 166026924) is 2-[(3S,4S)-4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.

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

The canonical SMILES for 2-[(3S,4S)-4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is CC(C)N(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-[(3S,4S)-4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is FYCDWRCQOINTSG-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H30F4N6O2/c1-15(2)35(9-16-3-5-18(6-4-16)25(27,28)29)24-22-19(26)11-34(23(22)31-14-32-24)10-17-7-8-33(12-20(17)36)13-21(30)37/h3-6,11,14-15,17,20,36H,7-10,12-13H2,1-2H3,(H2,30,37)/t17-,20+/m0/s1.

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

2-[(3S,4S)-4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 522.55 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 166026924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).