N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide

C31H31FN6O3 — CID 158821841

About N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide

N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide (PubChem CID 158821841) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide
• PubChem CID: 158821841
• Molecular Formula: C31H31FN6O3
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.24
• IUPAC Name: N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(c2cc(F)nc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)nccc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C31H31FN6O3/c1-2-30(40)35-23-18-38(19-23)24-14-22(34-29(32)16-24)15-25(39)13-20-3-5-21(6-4-20)28-17-26-27(36-28)7-8-33-31(26)37-9-11-41-12-10-37/h2-8,14,16-17,23,36H,1,9-13,15,18-19H2,(H,35,40)
• InChIKey: IVYUVIMGCHSHIS-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide (CID 158821841) is N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(c2cc(F)nc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)nccc5[nH]4)cc3)c2)C1.

What is the InChIKey of N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide?

The InChIKey is IVYUVIMGCHSHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-2-30(40)35-23-18-38(19-23)24-14-22(34-29(32)16-24)15-25(39)13-20-3-5-21(6-4-20)28-17-26-27(36-28)7-8-33-31(26)37-9-11-41-12-10-37/h2-8,14,16-17,23,36H,1,9-13,15,18-19H2,(H,35,40).

What are the key properties of N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide?

N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide has a molecular weight of 554.63 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 158821841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).