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

C30H36F3N7O2 — CID 172623778

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

1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172623778) has the molecular formula C30H36F3N7O2 and a molecular weight of 583.66 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 172623778
• Molecular Formula: C30H36F3N7O2
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.29
• IUPAC Name: 1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](N2CCC([C@@H](Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)C(F)(F)F)CC2)C1
• InChI: InChI=1S/C30H36F3N7O2/c1-2-26(41)40-12-9-23(18-40)38-10-7-21(8-11-38)27(30(31,32)33)36-22-5-3-20(4-6-22)25-17-24-28(37-25)34-19-35-29(24)39-13-15-42-16-14-39/h2-6,17,19,21,23,27,36H,1,7-16,18H2,(H,34,35,37)/t23-,27-/m1/s1
• InChIKey: GAODCFLGVYCFEM-YIXXDRMTSA-N
• XLogP: 4.30
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
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-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 172623778) is 1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N2CCC([C@@H](Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)C(F)(F)F)CC2)C1.

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

The InChIKey is GAODCFLGVYCFEM-YIXXDRMTSA-N. The full InChI is InChI=1S/C30H36F3N7O2/c1-2-26(41)40-12-9-23(18-40)38-10-7-21(8-11-38)27(30(31,32)33)36-22-5-3-20(4-6-22)25-17-24-28(37-25)34-19-35-29(24)39-13-15-42-16-14-39/h2-6,17,19,21,23,27,36H,1,7-16,18H2,(H,34,35,37)/t23-,27-/m1/s1.

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

1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 583.66 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172623778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).