[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile

C124H103Cl5F6N22O9 — CID 157234037

IUPAC[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile
SMILESC=C1CCN1c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Oc1ccc(C#N)cc1.CC(C)OC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Oc2ccc(Cl)cc2)C1.CCN(CC)c1nc2ccc(C(O)(c3ccccn3)c3cncn3C)cc2c(C#N)c1Oc1ccccc1.Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCC3)c(Oc3ccc(C#N)cc3)c(Cl)c2c1
InChIInChI=1S/C32H28Cl2F3N5O3.C31H23Cl2N5O2.C31H24ClF3N6O2.C30H28N6O2/c1-18(2)44-23-15-42(16-23)30-29(45-22-8-6-21(33)7-9-22)28(34)24-12-19(4-10-25(24)40-30)31(43,27-14-38-17-41(27)3)20-5-11-26(39-13-20)32(35,36)37;1-19-13-14-38(19)30-29(40-24-10-3-20(16-34)4-11-24)28(33)25-15-22(7-12-26(25)36-30)31(39,27-17-35-18-37(27)2)21-5-8-23(32)9-6-21;1-40-18-37-17-26(40)30(42,21-7-11-25(38-16-21)31(33,34)35)20-6-10-24-23(14-20)27(32)28(29(39-24)41-12-2-3-13-41)43-22-8-4-19(15-36)5-9-22;1-4-36(5-2)29-28(38-22-11-7-6-8-12-22)24(18-31)23-17-21(14-15-25(23)34-29)30(37,26-13-9-10-16-33-26)27-19-32-20-35(27)3/h4-14,17-18,23,43H,15-16H2,1-3H3;3-12,15,17-18,39H,1,13-14H2,2H3;4-11,14,16-18,42H,2-3,12-13H2,1H3;6-17,19-20,37H,4-5H2,1-3H3
InChIKeyAUKVKCOYKXRAAC-UHFFFAOYSA-N
MW2336.59 g/mol
LogP26.07
Rot. Bonds28

About [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile

[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile (PubChem CID 157234037) has the molecular formula C124H103Cl5F6N22O9 and a molecular weight of 2336.59 g/mol. Its IUPAC name is [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile.

Molecular Properties

Compound Name[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile
PubChem CID157234037
Molecular FormulaC124H103Cl5F6N22O9
Molecular Weight2336.59 g/mol
Exact Mass2332.66
IUPAC Name[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile
SMILESC=C1CCN1c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Oc1ccc(C#N)cc1.CC(C)OC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Oc2ccc(Cl)cc2)C1.CCN(CC)c1nc2ccc(C(O)(c3ccccn3)c3cncn3C)cc2c(C#N)c1Oc1ccccc1.Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCC3)c(Oc3ccc(C#N)cc3)c(Cl)c2c1
InChIInChI=1S/C32H28Cl2F3N5O3.C31H23Cl2N5O2.C31H24ClF3N6O2.C30H28N6O2/c1-18(2)44-23-15-42(16-23)30-29(45-22-8-6-21(33)7-9-22)28(34)24-12-19(4-10-25(24)40-30)31(43,27-14-38-17-41(27)3)20-5-11-26(39-13-20)32(35,36)37;1-19-13-14-38(19)30-29(40-24-10-3-20(16-34)4-11-24)28(33)25-15-22(7-12-26(25)36-30)31(39,27-17-35-18-37(27)2)21-5-8-23(32)9-6-21;1-40-18-37-17-26(40)30(42,21-7-11-25(38-16-21)31(33,34)35)20-6-10-24-23(14-20)27(32)28(29(39-24)41-12-2-3-13-41)43-22-8-4-19(15-36)5-9-22;1-4-36(5-2)29-28(38-22-11-7-6-8-12-22)24(18-31)23-17-21(14-15-25(23)34-29)30(37,26-13-9-10-16-33-26)27-19-32-20-35(27)3/h4-14,17-18,23,43H,15-16H2,1-3H3;3-12,15,17-18,39H,1,13-14H2,2H3;4-11,14,16-18,42H,2-3,12-13H2,1H3;6-17,19-20,37H,4-5H2,1-3H3
InChIKeyAUKVKCOYKXRAAC-UHFFFAOYSA-N
XLogP26.07
TPSA372.91 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms166
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002336.59
LogP ≤ 526.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Analyze [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile?
The IUPAC name of [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile (CID 157234037) is [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile.
What is the SMILES notation for [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile?
The canonical SMILES for [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile is C=C1CCN1c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Oc1ccc(C#N)cc1.CC(C)OC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Oc2ccc(Cl)cc2)C1.CCN(CC)c1nc2ccc(C(O)(c3ccccn3)c3cncn3C)cc2c(C#N)c1Oc1ccccc1.Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCC3)c(Oc3ccc(C#N)cc3)c(Cl)c2c1.
What is the InChIKey of [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile?
The InChIKey is AUKVKCOYKXRAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F3N5O3.C31H23Cl2N5O2.C31H24ClF3N6O2.C30H28N6O2/c1-18(2)44-23-15-42(16-23)30-29(45-22-8-6-21(33)7-9-22)28(34)24-12-19(4-10-25(24)40-30)31(43,27-14-38-17-41(27)3)20-5-11-26(39-13-20)32(35,36)37;1-19-13-14-38(19)30-29(40-24-10-3-20(16-34)4-11-24)28(33)25-15-22(7-12-26(25)36-30)31(39,27-17-35-18-37(27)2)21-5-8-23(32)9-6-21;1-40-18-37-17-26(40)30(42,21-7-11-25(38-16-21)31(33,34)35)20-6-10-24-23(14-20)27(32)28(29(39-24)41-12-2-3-13-41)43-22-8-4-19(15-36)5-9-22;1-4-36(5-2)29-28(38-22-11-7-6-8-12-22)24(18-31)23-17-21(14-15-25(23)34-29)30(37,26-13-9-10-16-33-26)27-19-32-20-35(27)3/h4-14,17-18,23,43H,15-16H2,1-3H3;3-12,15,17-18,39H,1,13-14H2,2H3;4-11,14,16-18,42H,2-3,12-13H2,1H3;6-17,19-20,37H,4-5H2,1-3H3.
What are the key properties of [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile?
[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile has a molecular weight of 2336.59 g/mol, XLogP of 26.07, 28 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile is sourced from PubChem (CID 157234037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).