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

C61H51Cl2F3N14O3 — CID 146259870

IUPAC[4-chloro-3-[[4-[3-[[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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(N4CCC=N4)cc3)n2)cc1
InChIInChI=1S/C61H51Cl2F3N14O3/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/h5,7-24,26,29-33,35-36,81-82H,6,25,27-28,34H2,1-4H3
InChIKeyHLCDOLQKJMSXHR-UHFFFAOYSA-N
MW1156.07 g/mol
LogP10.54
Rot. Bonds16

About [4-chloro-3-[[4-[3-[[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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 146259870) has the molecular formula C61H51Cl2F3N14O3 and a molecular weight of 1156.07 g/mol. Its IUPAC name is [4-chloro-3-[[4-[3-[[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID146259870
Molecular FormulaC61H51Cl2F3N14O3
Molecular Weight1156.07 g/mol
Exact Mass1154.36
IUPAC Name[4-chloro-3-[[4-[3-[[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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(N4CCC=N4)cc3)n2)cc1
InChIInChI=1S/C61H51Cl2F3N14O3/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/h5,7-24,26,29-33,35-36,81-82H,6,25,27-28,34H2,1-4H3
InChIKeyHLCDOLQKJMSXHR-UHFFFAOYSA-N
XLogP10.54
TPSA186.44 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.07
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze [4-chloro-3-[[4-[3-[[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[4-[3-[[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]quinolin-2-yl]oxymethyl]pyrazol-1-yl]phenyl]methyl]-2-(dimethylamino)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 146259870) is [4-chloro-3-[[4-[3-[[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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(N4CCC=N4)cc3)n2)cc1.
What is the InChIKey of [4-chloro-3-[[4-[3-[[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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 HLCDOLQKJMSXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51Cl2F3N14O3/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/h5,7-24,26,29-33,35-36,81-82H,6,25,27-28,34H2,1-4H3.
What are the key properties of [4-chloro-3-[[4-[3-[[4-chloro-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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 1156.07 g/mol, XLogP of 10.54, 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-3-[[4-(3,4-dihydropyrazol-2-yl)phenyl]methyl]-6-[hydroxy-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethyl]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 146259870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).