ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate

C91H71F7N16O12 — CID 157155793

About ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate

ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate (PubChem CID 157155793) has the molecular formula C91H71F7N16O12 and a molecular weight of 1713.65 g/mol. Its IUPAC name is ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate
• PubChem CID: 157155793
• Molecular Formula: C91H71F7N16O12
• Molecular Weight: 1713.65 g/mol
• Exact Mass: 1712.53
• IUPAC Name: ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nc1C(F)(F)F.CCOC(=O)c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1.COC(=O)c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1.COC(=O)c1cncn1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1
• InChI: InChI=1S/C24H18F4N4O3.C23H19FN4O3.2C22H17FN4O3/c1-2-35-23(34)18-12-32(31-21(18)24(26,27)28)11-13-3-8-16-17(14-4-6-15(25)7-5-14)10-20(22(29)33)30-19(16)9-13;1-2-31-23(30)16-11-26-28(13-16)12-14-3-8-18-19(15-4-6-17(24)7-5-15)10-21(22(25)29)27-20(18)9-14;1-30-22(29)20-10-25-12-27(20)11-13-2-7-16-17(14-3-5-15(23)6-4-14)9-19(21(24)28)26-18(16)8-13;1-30-22(29)20-11-27(12-25-20)10-13-2-7-16-17(14-3-5-15(23)6-4-14)9-19(21(24)28)26-18(16)8-13/h3-10,12H,2,11H2,1H3,(H2,29,33);3-11,13H,2,12H2,1H3,(H2,25,29);2-10,12H,11H2,1H3,(H2,24,28);2-9,11-12H,10H2,1H3,(H2,24,28)
• InChIKey: ALUDILMRDQRDGP-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 400.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1713.65
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate?

The IUPAC name of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate (CID 157155793) is ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nc1C(F)(F)F.CCOC(=O)c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1.COC(=O)c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1.COC(=O)c1cncn1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1.

What is the InChIKey of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate?

The InChIKey is ALUDILMRDQRDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O3.C23H19FN4O3.2C22H17FN4O3/c1-2-35-23(34)18-12-32(31-21(18)24(26,27)28)11-13-3-8-16-17(14-4-6-15(25)7-5-14)10-20(22(29)33)30-19(16)9-13;1-2-31-23(30)16-11-26-28(13-16)12-14-3-8-18-19(15-4-6-17(24)7-5-15)10-21(22(25)29)27-20(18)9-14;1-30-22(29)20-10-25-12-27(20)11-13-2-7-16-17(14-3-5-15(23)6-4-14)9-19(21(24)28)26-18(16)8-13;1-30-22(29)20-11-27(12-25-20)10-13-2-7-16-17(14-3-5-15(23)6-4-14)9-19(21(24)28)26-18(16)8-13/h3-10,12H,2,11H2,1H3,(H2,29,33);3-11,13H,2,12H2,1H3,(H2,25,29);2-10,12H,11H2,1H3,(H2,24,28);2-9,11-12H,10H2,1H3,(H2,24,28).

What are the key properties of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate?

ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate has a molecular weight of 1713.65 g/mol, XLogP of 14.48, 22 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate;methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 157155793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).