bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone

C63H53F6N15O5 — CID 158774629

About bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone

bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 158774629) has the molecular formula C63H53F6N15O5 and a molecular weight of 1214.20 g/mol. Its IUPAC name is bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

• Compound Name: bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone
• PubChem CID: 158774629
• Molecular Formula: C63H53F6N15O5
• Molecular Weight: 1214.20 g/mol
• Exact Mass: 1213.43
• IUPAC Name: bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone
• SMILES: Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1CC=C(c2ncc(F)cn2)C1
• InChI: InChI=1S/C21H15F2N5O3.2C21H19F2N5O/c22-15-3-1-13(2-4-15)17-5-6-19(28(30)31)18(26-17)9-20(29)27-8-7-14(12-27)21-24-10-16(23)11-25-21;2*22-15-3-1-13(2-4-15)18-6-5-17(24)19(27-18)9-20(29)28-8-7-14(12-28)21-25-10-16(23)11-26-21/h1-7,10-11H,8-9,12H2;2*1-6,10-11,14H,7-9,12,24H2
• InChIKey: IQHXOBPGYBSWAZ-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 272.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.20
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone?

The IUPAC name of bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone (CID 158774629) is bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone.

What is the SMILES notation for bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone?

The canonical SMILES for bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone is Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1CC=C(c2ncc(F)cn2)C1.

What is the InChIKey of bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone?

The InChIKey is IQHXOBPGYBSWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O3.2C21H19F2N5O/c22-15-3-1-13(2-4-15)17-5-6-19(28(30)31)18(26-17)9-20(29)27-8-7-14(12-27)21-24-10-16(23)11-25-21;2*22-15-3-1-13(2-4-15)18-6-5-17(24)19(27-18)9-20(29)28-8-7-14(12-28)21-25-10-16(23)11-26-21/h1-7,10-11H,8-9,12H2;2*1-6,10-11,14H,7-9,12,24H2.

What are the key properties of bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone?

bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 1214.20 g/mol, XLogP of 9.11, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 158774629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).