1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C17H18F3N5O2 — CID 146343687

About 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 146343687) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146343687
• Molecular Formula: C17H18F3N5O2
• Molecular Weight: 381.36 g/mol
• Exact Mass: 381.14
• IUPAC Name: 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)C(F)(F)F)c23)CC[C@@H]1C
• InChI: InChI=1S/C17H18F3N5O2/c1-3-12(26)25-7-10(5-4-9(25)2)24-16-13-11(14(27)17(18,19)20)6-21-15(13)22-8-23-16/h3,6,8-10H,1,4-5,7H2,2H3,(H2,21,22,23,24)/t9-,10+/m0/s1
• InChIKey: XTPACIDZMSCXGQ-VHSXEESVSA-N
• XLogP: 2.68
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.36
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 146343687) is 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)C(F)(F)F)c23)CC[C@@H]1C.

What is the InChIKey of 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is XTPACIDZMSCXGQ-VHSXEESVSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c1-3-12(26)25-7-10(5-4-9(25)2)24-16-13-11(14(27)17(18,19)20)6-21-15(13)22-8-23-16/h3,6,8-10H,1,4-5,7H2,2H3,(H2,21,22,23,24)/t9-,10+/m0/s1.

What are the key properties of 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 381.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-2-methyl-5-[[5-(2,2,2-trifluoroacetyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146343687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).