1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one

C25H30F3N5O3 — CID 167577620

About 1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one

1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one (PubChem CID 167577620) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one
• PubChem CID: 167577620
• Molecular Formula: C25H30F3N5O3
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.23
• IUPAC Name: 1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one
• SMILES: CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1ccn2C[C@]1(O)CCN(CC(C)=O)C[C@H]1O
• InChI: InChI=1S/C25H30F3N5O3/c1-3-32(13-18-4-6-19(7-5-18)25(26,27)28)22-20-8-10-33(23(20)30-16-29-22)15-24(36)9-11-31(12-17(2)34)14-21(24)35/h4-8,10,16,21,35-36H,3,9,11-15H2,1-2H3/t21-,24-/m1/s1
• InChIKey: RKWDIVSEIAKZDS-ZJSXRUAMSA-N
• XLogP: 2.86
• TPSA: 94.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one (CID 167577620) is 1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one.

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

The canonical SMILES for 1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one is CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2c1ccn2C[C@]1(O)CCN(CC(C)=O)C[C@H]1O.

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

The InChIKey is RKWDIVSEIAKZDS-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-3-32(13-18-4-6-19(7-5-18)25(26,27)28)22-20-8-10-33(23(20)30-16-29-22)15-24(36)9-11-31(12-17(2)34)14-21(24)35/h4-8,10,16,21,35-36H,3,9,11-15H2,1-2H3/t21-,24-/m1/s1.

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

1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one has a molecular weight of 505.54 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one is sourced from PubChem (CID 167577620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).