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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide

C96H76Cl2F4N14O8 — CID 161434343

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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide

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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide (PubChem CID 161434343) has the molecular formula C96H76Cl2F4N14O8 and a molecular weight of 1700.65 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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide.

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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide
• PubChem CID: 161434343
• Molecular Formula: C96H76Cl2F4N14O8
• Molecular Weight: 1700.65 g/mol
• Exact Mass: 1698.53
• 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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide
• SMILES: COc1ccc(-c2cc(C(N)=O)nc3cc(C(C)Cc4cnc(C)nc4)ccc23)c(F)c1.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.[C-]#[N+]c1ccc(CCc2ccc3c(-c4ccc(OC)cc4F)cc(C(N)=O)nc3c2)cn1
• InChI: InChI=1S/C25H23FN4O2.C25H19FN4O2.2C23H17ClFN3O2/c1-14(8-16-12-28-15(2)29-13-16)17-4-6-20-21(11-24(25(27)31)30-23(20)9-17)19-7-5-18(32-3)10-22(19)26;1-28-24-10-6-16(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/h4-7,9-14H,8H2,1-3H3,(H2,27,31);5-14H,3-4H2,2H3,(H2,27,31);2*1-8,10-12,21,29H,9H2,(H2,26,30)
• InChIKey: VYLDRBPLHWGSJQ-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 351.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1700.65
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide?

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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide (CID 161434343) 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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide.

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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide?

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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide is COc1ccc(-c2cc(C(N)=O)nc3cc(C(C)Cc4cnc(C)nc4)ccc23)c(F)c1.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.[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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide?

The InChIKey is VYLDRBPLHWGSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2.C25H19FN4O2.2C23H17ClFN3O2/c1-14(8-16-12-28-15(2)29-13-16)17-4-6-20-21(11-24(25(27)31)30-23(20)9-17)19-7-5-18(32-3)10-22(19)26;1-28-24-10-6-16(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/h4-7,9-14H,8H2,1-3H3,(H2,27,31);5-14H,3-4H2,2H3,(H2,27,31);2*1-8,10-12,21,29H,9H2,(H2,26,30).

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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide?

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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide has a molecular weight of 1700.65 g/mol, XLogP of 18.40, 22 rotatable bonds, 6 hydrogen bond donors, and 17 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-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 161434343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).