bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile

C116H86Cl2F5N17O7 — CID 161360227

About bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile

bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile (PubChem CID 161360227) has the molecular formula C116H86Cl2F5N17O7 and a molecular weight of 1995.97 g/mol. Its IUPAC name is bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile.

Molecular Properties

• Compound Name: bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile
• PubChem CID: 161360227
• Molecular Formula: C116H86Cl2F5N17O7
• Molecular Weight: 1995.97 g/mol
• Exact Mass: 1993.62
• IUPAC Name: bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile
• SMILES: N#Cc1cc(-c2ccc(F)cc2)c2ccc(CCc3cncnc3)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(C(O)Cc3ccc(Cl)nc3)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(C(O)Cc3ccc(Cl)nc3)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CCc3ccccn3)cc2n1.[C-]#[N+]c1ccc(CCc2ccc3c(-c4ccc(OC)cc4F)cc(C(N)=O)nc3c2)cn1
• InChI: InChI=1S/C25H19FN4O2.2C23H17ClFN3O2.C23H18FN3O.C22H15FN4/c1-28-24-10-6-16(14-29-24)4-3-15-5-8-19-20(13-23(25(27)31)30-22(19)11-15)18-9-7-17(32-2)12-21(18)26;2*24-22-8-1-13(12-27-22)9-21(29)15-4-7-17-18(14-2-5-16(25)6-3-14)11-20(23(26)30)28-19(17)10-15;24-17-8-6-16(7-9-17)20-14-22(23(25)28)27-21-13-15(5-11-19(20)21)4-10-18-3-1-2-12-26-18;23-18-6-4-17(5-7-18)21-10-19(11-24)27-22-9-15(3-8-20(21)22)1-2-16-12-25-14-26-13-16/h5-14H,3-4H2,2H3,(H2,27,31);2*1-8,10-12,21,29H,9H2,(H2,26,30);1-3,5-9,11-14H,4,10H2,(H2,25,28);3-10,12-14H,1-2H2
• InChIKey: VPBNICZFVXFUMD-UHFFFAOYSA-N
• XLogP: 22.62
• TPSA: 391.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1995.97
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile?

The IUPAC name of bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile (CID 161360227) is bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile.

What is the SMILES notation for bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile?

The canonical SMILES for bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile is N#Cc1cc(-c2ccc(F)cc2)c2ccc(CCc3cncnc3)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(C(O)Cc3ccc(Cl)nc3)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(C(O)Cc3ccc(Cl)nc3)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CCc3ccccn3)cc2n1.[C-]#[N+]c1ccc(CCc2ccc3c(-c4ccc(OC)cc4F)cc(C(N)=O)nc3c2)cn1.

What is the InChIKey of bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile?

The InChIKey is VPBNICZFVXFUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2.2C23H17ClFN3O2.C23H18FN3O.C22H15FN4/c1-28-24-10-6-16(14-29-24)4-3-15-5-8-19-20(13-23(25(27)31)30-22(19)11-15)18-9-7-17(32-2)12-21(18)26;2*24-22-8-1-13(12-27-22)9-21(29)15-4-7-17-18(14-2-5-16(25)6-3-14)11-20(23(26)30)28-19(17)10-15;24-17-8-6-16(7-9-17)20-14-22(23(25)28)27-21-13-15(5-11-19(20)21)4-10-18-3-1-2-12-26-18;23-18-6-4-17(5-7-18)21-10-19(11-24)27-22-9-15(3-8-20(21)22)1-2-16-12-25-14-26-13-16/h5-14H,3-4H2,2H3,(H2,27,31);2*1-8,10-12,21,29H,9H2,(H2,26,30);1-3,5-9,11-14H,4,10H2,(H2,25,28);3-10,12-14H,1-2H2.

What are the key properties of bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile?

bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile has a molecular weight of 1995.97 g/mol, XLogP of 22.62, 25 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-fluorophenyl)quinoline-2-carboxamide);4-(2-fluoro-4-methoxyphenyl)-7-[2-(6-isocyano-3-pyridinyl)ethyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyridin-2-ylethyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carbonitrile is sourced from PubChem (CID 161360227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).