5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine

C30H35FN4O — CID 166841588

About 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine

5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine (PubChem CID 166841588) has the molecular formula C30H35FN4O and a molecular weight of 486.64 g/mol. Its IUPAC name is 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine
• PubChem CID: 166841588
• Molecular Formula: C30H35FN4O
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.28
• IUPAC Name: 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine
• SMILES: CNc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(N)cc3CCC2)cn1
• InChI: InChI=1S/C30H35FN4O/c1-33-29-13-8-23(19-34-29)27-5-2-4-22-18-24(32)9-12-28(22)30(27)21-6-10-25(11-7-21)36-26-14-17-35(20-26)16-3-15-31/h6-13,18-19,26H,2-5,14-17,20,32H2,1H3,(H,33,34)
• InChIKey: LVBCGALJMUUEFY-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 63.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine?

The IUPAC name of 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine (CID 166841588) is 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine.

What is the SMILES notation for 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine?

The canonical SMILES for 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine is CNc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(N)cc3CCC2)cn1.

What is the InChIKey of 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine?

The InChIKey is LVBCGALJMUUEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O/c1-33-29-13-8-23(19-34-29)27-5-2-4-22-18-24(32)9-12-28(22)30(27)21-6-10-25(11-7-21)36-26-14-17-35(20-26)16-3-15-31/h6-13,18-19,26H,2-5,14-17,20,32H2,1H3,(H,33,34).

What are the key properties of 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine?

5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine has a molecular weight of 486.64 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-6-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 166841588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).