[4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C61H49Cl2F3N14O3 — CID 159939722

IUPAC[4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2ccc(COc3nc4ccc(C(O)(c5ncccn5)c5cncn5C)cc4c(Cl)c3Cc3ccc(-n4cccn4)cc3)n2)cc1
InChIInChI=1S/C61H49Cl2F3N14O3/c1-76(2)56-47(54(62)45-29-39(11-18-49(45)73-56)59(81,52-32-67-35-77(52)3)41-13-20-51(71-31-41)61(64,65)66)27-37-9-16-44(17-10-37)80-26-21-42(75-80)34-83-57-48(28-38-7-14-43(15-8-38)79-25-6-24-72-79)55(63)46-30-40(12-19-50(46)74-57)60(82,53-33-68-36-78(53)4)58-69-22-5-23-70-58/h5-26,29-33,35-36,81-82H,27-28,34H2,1-4H3
InChIKeyOASHWUQZEWKTNL-UHFFFAOYSA-N
MW1154.06 g/mol
LogP10.53
Rot. Bonds16

About [4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 159939722) has the molecular formula C61H49Cl2F3N14O3 and a molecular weight of 1154.06 g/mol. Its IUPAC name is [4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID159939722
Molecular FormulaC61H49Cl2F3N14O3
Molecular Weight1154.06 g/mol
Exact Mass1152.34
IUPAC Name[4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2ccc(COc3nc4ccc(C(O)(c5ncccn5)c5cncn5C)cc4c(Cl)c3Cc3ccc(-n4cccn4)cc3)n2)cc1
InChIInChI=1S/C61H49Cl2F3N14O3/c1-76(2)56-47(54(62)45-29-39(11-18-49(45)73-56)59(81,52-32-67-35-77(52)3)41-13-20-51(71-31-41)61(64,65)66)27-37-9-16-44(17-10-37)80-26-21-42(75-80)34-83-57-48(28-38-7-14-43(15-8-38)79-25-6-24-72-79)55(63)46-30-40(12-19-50(46)74-57)60(82,53-33-68-36-78(53)4)58-69-22-5-23-70-58/h5-26,29-33,35-36,81-82H,27-28,34H2,1-4H3
InChIKeyOASHWUQZEWKTNL-UHFFFAOYSA-N
XLogP10.53
TPSA188.66 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.06
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze [4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol with MolForge

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Launch Full Analysis

Related Compounds

(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol
CID 138115387
(3-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxyquinolin-6-yl)bis(1,2-dimethyl-1H-imidazol-5-yl)methanol
CID 118006127
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118006492
[4-Chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol
CID 118022419
(3-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxyquinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74220546
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol
CID 74220611
1-(4-((3-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxyquinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl)piperidin-1-yl)ethanone
CID 86715668
5-[4-Chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile
CID 118005577
[4-Chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 118022672
[4-Chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118023309
(3-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxy-8-methylquinolin-6-yl)bis(1-methyl-1H-imidazol-5-yl)methanol
CID 74220881
(4-Chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)(1-methyl-1H-1,2,3-triazol-5-yl)methanol
CID 74221264

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 159939722) is [4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2ccc(COc3nc4ccc(C(O)(c5ncccn5)c5cncn5C)cc4c(Cl)c3Cc3ccc(-n4cccn4)cc3)n2)cc1.
What is the InChIKey of [4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is OASHWUQZEWKTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49Cl2F3N14O3/c1-76(2)56-47(54(62)45-29-39(11-18-49(45)73-56)59(81,52-32-67-35-77(52)3)41-13-20-51(71-31-41)61(64,65)66)27-37-9-16-44(17-10-37)80-26-21-42(75-80)34-83-57-48(28-38-7-14-43(15-8-38)79-25-6-24-72-79)55(63)46-30-40(12-19-50(46)74-57)60(82,53-33-68-36-78(53)4)58-69-22-5-23-70-58/h5-26,29-33,35-36,81-82H,27-28,34H2,1-4H3.
What are the key properties of [4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 1154.06 g/mol, XLogP of 10.53, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[[4-[3-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 159939722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).