6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C31H35F2N3O2 — CID 134520899

About 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 134520899) has the molecular formula C31H35F2N3O2 and a molecular weight of 519.64 g/mol. Its IUPAC name is 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 134520899
• Molecular Formula: C31H35F2N3O2
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.27
• IUPAC Name: 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CCOc1ccc(C2=C(c3ccc(N[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c(F)n1
• InChI: InChI=1S/C31H35F2N3O2/c1-2-38-29-14-13-28(31(33)35-29)27-6-3-5-22-19-25(37)11-12-26(22)30(27)21-7-9-23(10-8-21)34-24-15-18-36(20-24)17-4-16-32/h7-14,19,24,34,37H,2-6,15-18,20H2,1H3/t24-/m0/s1
• InChIKey: UFBZWRRRYBZNSN-DEOSSOPVSA-N
• XLogP: 6.47
• TPSA: 57.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 134520899) is 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CCOc1ccc(C2=C(c3ccc(N[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c(F)n1.

What is the InChIKey of 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is UFBZWRRRYBZNSN-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H35F2N3O2/c1-2-38-29-14-13-28(31(33)35-29)27-6-3-5-22-19-25(37)11-12-26(22)30(27)21-7-9-23(10-8-21)34-24-15-18-36(20-24)17-4-16-32/h7-14,19,24,34,37H,2-6,15-18,20H2,1H3/t24-/m0/s1.

What are the key properties of 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 519.64 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-ethoxy-2-fluoro-3-pyridinyl)-5-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 134520899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).