1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one

C27H30F3N5O2 — CID 172623414

About 1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172623414) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 172623414
• Molecular Formula: C27H30F3N5O2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.24
• IUPAC Name: 1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC([C@H](Nc2ccc(-c3cc4c(N5CCOCC5)nccc4[nH]3)cc2)C(F)(F)F)CC1
• InChI: InChI=1S/C27H30F3N5O2/c1-2-24(36)34-11-8-19(9-12-34)25(27(28,29)30)32-20-5-3-18(4-6-20)23-17-21-22(33-23)7-10-31-26(21)35-13-15-37-16-14-35/h2-7,10,17,19,25,32-33H,1,8-9,11-16H2/t25-/m0/s1
• InChIKey: SYTGBIGEQCESDM-VWLOTQADSA-N
• XLogP: 4.83
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	4.83
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-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 172623414) is 1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC([C@H](Nc2ccc(-c3cc4c(N5CCOCC5)nccc4[nH]3)cc2)C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is SYTGBIGEQCESDM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-2-24(36)34-11-8-19(9-12-34)25(27(28,29)30)32-20-5-3-18(4-6-20)23-17-21-22(33-23)7-10-31-26(21)35-13-15-37-16-14-35/h2-7,10,17,19,25,32-33H,1,8-9,11-16H2/t25-/m0/s1.

What are the key properties of 1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 513.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172623414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).