[4-chloro-3-[[4-[4-[[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 146259770

IUPAC[4-chloro-3-[[4-[4-[[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(-n2cc(COc3nc4ccc(C(O)(c5ncccn5)c5cncn5C)cc4c(Cl)c3Cc3ccc(-n4cccn4)cc3)cn2)cc1
InChIInChI=1S/C61H49Cl2F3N14O3/c1-76(2)56-47(54(62)45-27-40(11-18-49(45)74-56)59(81,52-31-67-35-77(52)3)42-13-20-51(71-30-42)61(64,65)66)25-37-9-16-44(17-10-37)80-33-39(29-73-80)34-83-57-48(26-38-7-14-43(15-8-38)79-24-6-23-72-79)55(63)46-28-41(12-19-50(46)75-57)60(82,53-32-68-36-78(53)4)58-69-21-5-22-70-58/h5-24,27-33,35-36,81-82H,25-26,34H2,1-4H3
InChIKeyXFNLLVYWXVLMQP-UHFFFAOYSA-N
MW1154.06 g/mol
LogP10.53
Rot. Bonds16

About [4-chloro-3-[[4-[4-[[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-[4-[[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 146259770) has the molecular formula C61H49Cl2F3N14O3 and a molecular weight of 1154.06 g/mol. Its IUPAC name is [4-chloro-3-[[4-[4-[[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-[4-[[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 CID146259770
Molecular FormulaC61H49Cl2F3N14O3
Molecular Weight1154.06 g/mol
Exact Mass1152.34
IUPAC Name[4-chloro-3-[[4-[4-[[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(-n2cc(COc3nc4ccc(C(O)(c5ncccn5)c5cncn5C)cc4c(Cl)c3Cc3ccc(-n4cccn4)cc3)cn2)cc1
InChIInChI=1S/C61H49Cl2F3N14O3/c1-76(2)56-47(54(62)45-27-40(11-18-49(45)74-56)59(81,52-31-67-35-77(52)3)42-13-20-51(71-30-42)61(64,65)66)25-37-9-16-44(17-10-37)80-33-39(29-73-80)34-83-57-48(26-38-7-14-43(15-8-38)79-24-6-23-72-79)55(63)46-28-41(12-19-50(46)75-57)60(82,53-32-68-36-78(53)4)58-69-21-5-22-70-58/h5-24,27-33,35-36,81-82H,25-26,34H2,1-4H3
InChIKeyXFNLLVYWXVLMQP-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-[4-[[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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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[4-[4-[[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-[4-[[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 146259770) is [4-chloro-3-[[4-[4-[[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-[4-[[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-[4-[[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(-n2cc(COc3nc4ccc(C(O)(c5ncccn5)c5cncn5C)cc4c(Cl)c3Cc3ccc(-n4cccn4)cc3)cn2)cc1.
What is the InChIKey of [4-chloro-3-[[4-[4-[[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 XFNLLVYWXVLMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49Cl2F3N14O3/c1-76(2)56-47(54(62)45-27-40(11-18-49(45)74-56)59(81,52-31-67-35-77(52)3)42-13-20-51(71-30-42)61(64,65)66)25-37-9-16-44(17-10-37)80-33-39(29-73-80)34-83-57-48(26-38-7-14-43(15-8-38)79-24-6-23-72-79)55(63)46-28-41(12-19-50(46)75-57)60(82,53-32-68-36-78(53)4)58-69-21-5-22-70-58/h5-24,27-33,35-36,81-82H,25-26,34H2,1-4H3.
What are the key properties of [4-chloro-3-[[4-[4-[[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-[4-[[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-[4-[[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 146259770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).