1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile

C163H135Cl4F13N24O11 — CID 158023329

About 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile

1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile (PubChem CID 158023329) has the molecular formula C163H135Cl4F13N24O11 and a molecular weight of 2994.82 g/mol. Its IUPAC name is 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile
• PubChem CID: 158023329
• Molecular Formula: C163H135Cl4F13N24O11
• Molecular Weight: 2994.82 g/mol
• Exact Mass: 2990.93
• IUPAC Name: 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile
• SMILES: C#Cc1nc2c(C)cc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2cccn2)cc1.C#Cc1nc2c(C)cc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2cccn2)cc1.CC(=O)N1CCC(C(O)(c2ccc(C(F)(F)F)nc2)c2cc(C)c3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)CC1.CC(=O)N1CCC(C(O)(c2ccc(F)cc2)c2ccc3nc(OC(F)F)c(Cc4cccnc4)c(OC(F)F)c3c2)CC1.CC(=O)N1CCC(C(O)(c2ccccc2)c2ccc3nc(Cl)c(Cc4cccnc4)c(OC(F)F)c3c2)CC1
• InChI: InChI=1S/C34H30Cl2F3N5O2.C34H25ClN6O.C34H24F3N7O.C31H28F5N3O4.C30H28ClF2N3O3/c1-20-16-25(33(46,23-10-14-43(15-11-23)21(2)45)24-6-9-29(40-19-24)34(37,38)39)18-27-30(35)28(32(36)42-31(20)27)17-22-4-7-26(8-5-22)44-13-3-12-41-44;1-4-31-28(17-23-6-12-27(13-7-23)41-15-5-14-38-41)30(19-36)29-18-25(16-22(2)33(29)39-31)34(42,32-20-37-21-40(32)3)24-8-10-26(35)11-9-24;1-4-29-26(15-22-6-8-25(9-7-22)44-13-5-11-41-44)28(18-38)27-16-24(14-21(2)32(27)42-29)33(45,31-19-39-20-43(31)3)23-10-12-40-30(17-23)34(35,36)37;1-18(40)39-13-10-21(11-14-39)31(41,20-4-7-23(32)8-5-20)22-6-9-26-24(16-22)27(42-29(33)34)25(28(38-26)43-30(35)36)15-19-3-2-12-37-17-19;1-19(37)36-14-11-22(12-15-36)30(38,21-7-3-2-4-8-21)23-9-10-26-24(17-23)27(39-29(32)33)25(28(31)35-26)16-20-6-5-13-34-18-20/h3-9,12-13,16,18-19,23,46H,10-11,14-15,17H2,1-2H3;1,5-16,18,20-21,42H,17H2,2-3H3;1,5-14,16-17,19-20,45H,15H2,2-3H3;2-9,12,16-17,21,29-30,41H,10-11,13-15H2,1H3;2-10,13,17-18,22,29,38H,11-12,14-16H2,1H3
• InChIKey: FGHVJPRYZICZJY-UHFFFAOYSA-N
• XLogP: 31.01
• TPSA: 442.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2994.82
LogP ≤ 5	31.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?

The IUPAC name of 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile (CID 158023329) is 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile.

What is the SMILES notation for 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?

The canonical SMILES for 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile is C#Cc1nc2c(C)cc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2cccn2)cc1.C#Cc1nc2c(C)cc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2cccn2)cc1.CC(=O)N1CCC(C(O)(c2ccc(C(F)(F)F)nc2)c2cc(C)c3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)CC1.CC(=O)N1CCC(C(O)(c2ccc(F)cc2)c2ccc3nc(OC(F)F)c(Cc4cccnc4)c(OC(F)F)c3c2)CC1.CC(=O)N1CCC(C(O)(c2ccccc2)c2ccc3nc(Cl)c(Cc4cccnc4)c(OC(F)F)c3c2)CC1.

What is the InChIKey of 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?

The InChIKey is FGHVJPRYZICZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2F3N5O2.C34H25ClN6O.C34H24F3N7O.C31H28F5N3O4.C30H28ClF2N3O3/c1-20-16-25(33(46,23-10-14-43(15-11-23)21(2)45)24-6-9-29(40-19-24)34(37,38)39)18-27-30(35)28(32(36)42-31(20)27)17-22-4-7-26(8-5-22)44-13-3-12-41-44;1-4-31-28(17-23-6-12-27(13-7-23)41-15-5-14-38-41)30(19-36)29-18-25(16-22(2)33(29)39-31)34(42,32-20-37-21-40(32)3)24-8-10-26(35)11-9-24;1-4-29-26(15-22-6-8-25(9-7-22)44-13-5-11-41-44)28(18-38)27-16-24(14-21(2)32(27)42-29)33(45,31-19-39-20-43(31)3)23-10-12-40-30(17-23)34(35,36)37;1-18(40)39-13-10-21(11-14-39)31(41,20-4-7-23(32)8-5-20)22-6-9-26-24(16-22)27(42-29(33)34)25(28(38-26)43-30(35)36)15-19-3-2-12-37-17-19;1-19(37)36-14-11-22(12-15-36)30(38,21-7-3-2-4-8-21)23-9-10-26-24(17-23)27(39-29(32)33)25(28(31)35-26)16-20-6-5-13-34-18-20/h3-9,12-13,16,18-19,23,46H,10-11,14-15,17H2,1-2H3;1,5-16,18,20-21,42H,17H2,2-3H3;1,5-14,16-17,19-20,45H,15H2,2-3H3;2-9,12,16-17,21,29-30,41H,10-11,13-15H2,1H3;2-10,13,17-18,22,29,38H,11-12,14-16H2,1H3.

What are the key properties of 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?

1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile has a molecular weight of 2994.82 g/mol, XLogP of 31.01, 34 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2,4-bis(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone;1-[4-[[2-chloro-4-(difluoromethoxy)-3-(pyridin-3-ylmethyl)quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-ethynyl-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile;1-[4-[[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone;2-ethynyl-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 158023329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).