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

C63H50F9N15O5 — CID 159827013

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

bis(2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 159827013) has the molecular formula C63H50F9N15O5 and a molecular weight of 1268.17 g/mol. Its IUPAC name is bis(2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone
• PubChem CID: 159827013
• Molecular Formula: C63H50F9N15O5
• Molecular Weight: 1268.17 g/mol
• Exact Mass: 1267.40
• IUPAC Name: bis(2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone
• SMILES: Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CC=C(c2ncc(F)cn2)C1
• InChI: InChI=1S/C21H14F3N5O3.2C21H18F3N5O/c22-13-1-2-15(16(24)7-13)17-3-4-19(29(31)32)18(27-17)8-20(30)28-6-5-12(11-28)21-25-9-14(23)10-26-21;2*22-13-1-2-15(16(24)7-13)18-4-3-17(25)19(28-18)8-20(30)29-6-5-12(11-29)21-26-9-14(23)10-27-21/h1-5,7,9-10H,6,8,11H2;2*1-4,7,9-10,12H,5-6,8,11,25H2
• InChIKey: NMYUMXZGTGWDTR-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 272.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.17
LogP ≤ 5	9.53
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-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone (CID 159827013) is bis(2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone is Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(c2ncc(F)cn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CC=C(c2ncc(F)cn2)C1.

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

The InChIKey is NMYUMXZGTGWDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3.2C21H18F3N5O/c22-13-1-2-15(16(24)7-13)17-3-4-19(29(31)32)18(27-17)8-20(30)28-6-5-12(11-28)21-25-9-14(23)10-26-21;2*22-13-1-2-15(16(24)7-13)18-4-3-17(25)19(28-18)8-20(30)29-6-5-12(11-29)21-26-9-14(23)10-27-21/h1-5,7,9-10H,6,8,11H2;2*1-4,7,9-10,12H,5-6,8,11,25H2.

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

bis(2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 1268.17 g/mol, XLogP of 9.53, 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-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone);2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 159827013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).