2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide

C52H57F6N11O4 — CID 162563803

IUPAC2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide
SMILESCOc1cnccc1C1CCC(N2CC(NC(=O)CNC3=C4CC(C(F)(F)F)=CC=C4N(c4ccc(C5CCC(N6CC(NC(=O)CNc7ncnc8ccc(C(F)(F)F)cc78)C6)CC5)c(O)c4)C=N3)C2)CC1
InChIInChI=1S/C52H57F6N11O4/c1-73-46-21-59-17-16-40(46)31-4-10-37(11-5-31)68-26-35(27-68)66-48(72)23-61-50-42-19-33(52(56,57)58)7-15-44(42)69(29-64-50)38-12-13-39(45(70)20-38)30-2-8-36(9-3-30)67-24-34(25-67)65-47(71)22-60-49-41-18-32(51(53,54)55)6-14-43(41)62-28-63-49/h6-7,12-18,20-21,28-31,34-37,61,70H,2-5,8-11,19,22-27H2,1H3,(H,65,71)(H,66,72)(H,60,62,63)
InChIKeyYSWRRQNBAFIUOK-UHFFFAOYSA-N
MW1014.09 g/mol
LogP7.65
Rot. Bonds14

About 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide

2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide (PubChem CID 162563803) has the molecular formula C52H57F6N11O4 and a molecular weight of 1014.09 g/mol. Its IUPAC name is 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide
PubChem CID162563803
Molecular FormulaC52H57F6N11O4
Molecular Weight1014.09 g/mol
Exact Mass1013.45
IUPAC Name2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide
SMILESCOc1cnccc1C1CCC(N2CC(NC(=O)CNC3=C4CC(C(F)(F)F)=CC=C4N(c4ccc(C5CCC(N6CC(NC(=O)CNc7ncnc8ccc(C(F)(F)F)cc78)C6)CC5)c(O)c4)C=N3)C2)CC1
InChIInChI=1S/C52H57F6N11O4/c1-73-46-21-59-17-16-40(46)31-4-10-37(11-5-31)68-26-35(27-68)66-48(72)23-61-50-42-19-33(52(56,57)58)7-15-44(42)69(29-64-50)38-12-13-39(45(70)20-38)30-2-8-36(9-3-30)67-24-34(25-67)65-47(71)22-60-49-41-18-32(51(53,54)55)6-14-43(41)62-28-63-49/h6-7,12-18,20-21,28-31,34-37,61,70H,2-5,8-11,19,22-27H2,1H3,(H,65,71)(H,66,72)(H,60,62,63)
InChIKeyYSWRRQNBAFIUOK-UHFFFAOYSA-N
XLogP7.65
TPSA172.47 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.09
LogP ≤ 57.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide?
The IUPAC name of 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide (CID 162563803) is 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide is COc1cnccc1C1CCC(N2CC(NC(=O)CNC3=C4CC(C(F)(F)F)=CC=C4N(c4ccc(C5CCC(N6CC(NC(=O)CNc7ncnc8ccc(C(F)(F)F)cc78)C6)CC5)c(O)c4)C=N3)C2)CC1.
What is the InChIKey of 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide?
The InChIKey is YSWRRQNBAFIUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57F6N11O4/c1-73-46-21-59-17-16-40(46)31-4-10-37(11-5-31)68-26-35(27-68)66-48(72)23-61-50-42-19-33(52(56,57)58)7-15-44(42)69(29-64-50)38-12-13-39(45(70)20-38)30-2-8-36(9-3-30)67-24-34(25-67)65-47(71)22-60-49-41-18-32(51(53,54)55)6-14-43(41)62-28-63-49/h6-7,12-18,20-21,28-31,34-37,61,70H,2-5,8-11,19,22-27H2,1H3,(H,65,71)(H,66,72)(H,60,62,63).
What are the key properties of 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide?
2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide has a molecular weight of 1014.09 g/mol, XLogP of 7.65, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)-5H-quinazolin-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 162563803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).