1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one

C25H27F3N6O2 — CID 172623546

About 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172623546) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 172623546
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H]([C@@H](Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)C(F)(F)F)C1
• InChI: InChI=1S/C25H27F3N6O2/c1-2-21(35)34-8-7-17(14-34)22(25(26,27)28)31-18-5-3-16(4-6-18)20-13-19-23(32-20)29-15-30-24(19)33-9-11-36-12-10-33/h2-6,13,15,17,22,31H,1,7-12,14H2,(H,29,30,32)/t17-,22+/m0/s1
• InChIKey: RKIKCHZXBCFGNJ-HTAPYJJXSA-N
• XLogP: 3.84
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.84
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-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 172623546) is 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H]([C@@H](Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)C(F)(F)F)C1.

What is the InChIKey of 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is RKIKCHZXBCFGNJ-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-2-21(35)34-8-7-17(14-34)22(25(26,27)28)31-18-5-3-16(4-6-18)20-13-19-23(32-20)29-15-30-24(19)33-9-11-36-12-10-33/h2-6,13,15,17,22,31H,1,7-12,14H2,(H,29,30,32)/t17-,22+/m0/s1.

What are the key properties of 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 500.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172623546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).