1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one

C28H31F3N6O2 — CID 172624074

About 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172624074) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 172624074
• Molecular Formula: C28H31F3N6O2
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.25
• IUPAC Name: 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC([C@@H](Nc2ccc(-c3cc4c(N5C6CCC5COC6)ncnc4[nH]3)cc2)C(F)(F)F)CC1
• InChI: InChI=1S/C28H31F3N6O2/c1-2-24(38)36-11-9-18(10-12-36)25(28(29,30)31)34-19-5-3-17(4-6-19)23-13-22-26(35-23)32-16-33-27(22)37-20-7-8-21(37)15-39-14-20/h2-6,13,16,18,20-21,25,34H,1,7-12,14-15H2,(H,32,33,35)/t20?,21?,25-/m1/s1
• InChIKey: VYKANBQWPZIBAA-UXIGSVSMSA-N
• XLogP: 4.76
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 172624074) is 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC([C@@H](Nc2ccc(-c3cc4c(N5C6CCC5COC6)ncnc4[nH]3)cc2)C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is VYKANBQWPZIBAA-UXIGSVSMSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-2-24(38)36-11-9-18(10-12-36)25(28(29,30)31)34-19-5-3-17(4-6-19)23-13-22-26(35-23)32-16-33-27(22)37-20-7-8-21(37)15-39-14-20/h2-6,13,16,18,20-21,25,34H,1,7-12,14-15H2,(H,32,33,35)/t20?,21?,25-/m1/s1.

What are the key properties of 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 540.59 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172624074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).