2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide

C48H46BClF4N8O6 — CID 158873518

IUPAC2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)c(F)c2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.CCOc1cc(Cl)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.OB(O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H22F2N4O2.C18H19ClN4O2.C6H5BF2O2/c1-2-32-22-14-20(15-6-8-18(25)19(26)12-15)30-21-13-16(5-7-17(21)22)24(31)29-9-3-4-23-27-10-11-28-23;1-2-25-15-11-16(19)23-14-10-12(5-6-13(14)15)18(24)22-7-3-4-17-20-8-9-21-17;8-5-2-1-4(7(10)11)3-6(5)9/h5-8,10-14H,2-4,9H2,1H3,(H,27,28)(H,29,31);5-6,8-11H,2-4,7H2,1H3,(H,20,21)(H,22,24);1-3,10-11H
InChIKeyJCDHBHTVPOUTJG-UHFFFAOYSA-N
MW953.20 g/mol
LogP7.68
Rot. Bonds16

About 2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide

2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide (PubChem CID 158873518) has the molecular formula C48H46BClF4N8O6 and a molecular weight of 953.20 g/mol. Its IUPAC name is 2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide
PubChem CID158873518
Molecular FormulaC48H46BClF4N8O6
Molecular Weight953.20 g/mol
Exact Mass952.33
IUPAC Name2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)c(F)c2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.CCOc1cc(Cl)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.OB(O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H22F2N4O2.C18H19ClN4O2.C6H5BF2O2/c1-2-32-22-14-20(15-6-8-18(25)19(26)12-15)30-21-13-16(5-7-17(21)22)24(31)29-9-3-4-23-27-10-11-28-23;1-2-25-15-11-16(19)23-14-10-12(5-6-13(14)15)18(24)22-7-3-4-17-20-8-9-21-17;8-5-2-1-4(7(10)11)3-6(5)9/h5-8,10-14H,2-4,9H2,1H3,(H,27,28)(H,29,31);5-6,8-11H,2-4,7H2,1H3,(H,20,21)(H,22,24);1-3,10-11H
InChIKeyJCDHBHTVPOUTJG-UHFFFAOYSA-N
XLogP7.68
TPSA200.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.20
LogP ≤ 57.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide?
The IUPAC name of 2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide (CID 158873518) is 2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide.
What is the SMILES notation for 2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide?
The canonical SMILES for 2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide is CCOc1cc(-c2ccc(F)c(F)c2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.CCOc1cc(Cl)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.OB(O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide?
The InChIKey is JCDHBHTVPOUTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2.C18H19ClN4O2.C6H5BF2O2/c1-2-32-22-14-20(15-6-8-18(25)19(26)12-15)30-21-13-16(5-7-17(21)22)24(31)29-9-3-4-23-27-10-11-28-23;1-2-25-15-11-16(19)23-14-10-12(5-6-13(14)15)18(24)22-7-3-4-17-20-8-9-21-17;8-5-2-1-4(7(10)11)3-6(5)9/h5-8,10-14H,2-4,9H2,1H3,(H,27,28)(H,29,31);5-6,8-11H,2-4,7H2,1H3,(H,20,21)(H,22,24);1-3,10-11H.
What are the key properties of 2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide?
2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide has a molecular weight of 953.20 g/mol, XLogP of 7.68, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;(3,4-difluorophenyl)boronic acid;2-(3,4-difluorophenyl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide is sourced from PubChem (CID 158873518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).