1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C22H25F3N8O — CID 156807320

About 1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 156807320) has the molecular formula C22H25F3N8O and a molecular weight of 474.49 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 156807320
• Molecular Formula: C22H25F3N8O
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.21
• IUPAC Name: 1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C(F)(F)F)c3)nc3[nH]cc(C4CC4)c23)CC[C@@H]1C
• InChI: InChI=1S/C22H25F3N8O/c1-3-17(34)32-10-14(7-4-12(32)2)28-20-18-16(13-5-6-13)9-26-19(18)30-21(31-20)29-15-8-27-33(11-15)22(23,24)25/h3,8-9,11-14H,1,4-7,10H2,2H3,(H3,26,28,29,30,31)/t12-,14+/m0/s1
• InChIKey: XLJMWDDHZYSCLY-GXTWGEPZSA-N
• XLogP: 4.23
• TPSA: 103.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 156807320) is 1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C(F)(F)F)c3)nc3[nH]cc(C4CC4)c23)CC[C@@H]1C.

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

The InChIKey is XLJMWDDHZYSCLY-GXTWGEPZSA-N. The full InChI is InChI=1S/C22H25F3N8O/c1-3-17(34)32-10-14(7-4-12(32)2)28-20-18-16(13-5-6-13)9-26-19(18)30-21(31-20)29-15-8-27-33(11-15)22(23,24)25/h3,8-9,11-14H,1,4-7,10H2,2H3,(H3,26,28,29,30,31)/t12-,14+/m0/s1.

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

1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 474.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156807320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).