2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide

C88H85Cl5F5N17O9 — CID 165032987

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide
SMILESCC(F)(F)c1ccc(OCC(=O)NC23CC(Nc4ccnc5cc(Cl)ccc45)(C2)C3)cn1.CC(F)n1cc(-c2ccnc(NC34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)n2)cn1.CCOc1cc(C)nc(NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1.Cc1cc(OCC(=O)NC23CC(Nc4ccnc5cc(Cl)ccc45)(C2)C3)ccc1Cl
InChIInChI=1S/C23H21Cl2N3O2.C23H21ClF2N4O2.C22H21ClF2N6O2.C20H22ClFN4O3/c1-14-8-16(3-5-18(14)25)30-10-21(29)28-23-11-22(12-23,13-23)27-19-6-7-26-20-9-15(24)2-4-17(19)20;1-21(25,26)19-5-3-15(9-28-19)32-10-20(31)30-23-11-22(12-23,13-23)29-17-6-7-27-18-8-14(24)2-4-16(17)18;1-13(24)31-8-14(7-27-31)18-4-5-26-20(28-18)30-22-10-21(11-22,12-22)29-19(32)9-33-15-2-3-16(23)17(25)6-15;1-3-28-17-6-12(2)23-18(24-17)26-20-9-19(10-20,11-20)25-16(27)8-29-13-4-5-14(21)15(22)7-13/h2-9H,10-13H2,1H3,(H,26,27)(H,28,29);2-9H,10-13H2,1H3,(H,27,29)(H,30,31);2-8,13H,9-12H2,1H3,(H,29,32)(H,26,28,30);4-7H,3,8-11H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyMYJWHFIJKCEACV-UHFFFAOYSA-N
MW1797.01 g/mol
LogP16.97
Rot. Bonds29

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide (PubChem CID 165032987) has the molecular formula C88H85Cl5F5N17O9 and a molecular weight of 1797.01 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide
PubChem CID165032987
Molecular FormulaC88H85Cl5F5N17O9
Molecular Weight1797.01 g/mol
Exact Mass1793.51
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide
SMILESCC(F)(F)c1ccc(OCC(=O)NC23CC(Nc4ccnc5cc(Cl)ccc45)(C2)C3)cn1.CC(F)n1cc(-c2ccnc(NC34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)n2)cn1.CCOc1cc(C)nc(NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1.Cc1cc(OCC(=O)NC23CC(Nc4ccnc5cc(Cl)ccc45)(C2)C3)ccc1Cl
InChIInChI=1S/C23H21Cl2N3O2.C23H21ClF2N4O2.C22H21ClF2N6O2.C20H22ClFN4O3/c1-14-8-16(3-5-18(14)25)30-10-21(29)28-23-11-22(12-23,13-23)27-19-6-7-26-20-9-15(24)2-4-17(19)20;1-21(25,26)19-5-3-15(9-28-19)32-10-20(31)30-23-11-22(12-23,13-23)29-17-6-7-27-18-8-14(24)2-4-16(17)18;1-13(24)31-8-14(7-27-31)18-4-5-26-20(28-18)30-22-10-21(11-22,12-22)29-19(32)9-33-15-2-3-16(23)17(25)6-15;1-3-28-17-6-12(2)23-18(24-17)26-20-9-19(10-20,11-20)25-16(27)8-29-13-4-5-14(21)15(22)7-13/h2-9H,10-13H2,1H3,(H,26,27)(H,28,29);2-9H,10-13H2,1H3,(H,27,29)(H,30,31);2-8,13H,9-12H2,1H3,(H,29,32)(H,26,28,30);4-7H,3,8-11H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyMYJWHFIJKCEACV-UHFFFAOYSA-N
XLogP16.97
TPSA318.72 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms124
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001797.01
LogP ≤ 516.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide (CID 165032987) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide is CC(F)(F)c1ccc(OCC(=O)NC23CC(Nc4ccnc5cc(Cl)ccc45)(C2)C3)cn1.CC(F)n1cc(-c2ccnc(NC34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)n2)cn1.CCOc1cc(C)nc(NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1.Cc1cc(OCC(=O)NC23CC(Nc4ccnc5cc(Cl)ccc45)(C2)C3)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide?
The InChIKey is MYJWHFIJKCEACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2.C23H21ClF2N4O2.C22H21ClF2N6O2.C20H22ClFN4O3/c1-14-8-16(3-5-18(14)25)30-10-21(29)28-23-11-22(12-23,13-23)27-19-6-7-26-20-9-15(24)2-4-17(19)20;1-21(25,26)19-5-3-15(9-28-19)32-10-20(31)30-23-11-22(12-23,13-23)29-17-6-7-27-18-8-14(24)2-4-16(17)18;1-13(24)31-8-14(7-27-31)18-4-5-26-20(28-18)30-22-10-21(11-22,12-22)29-19(32)9-33-15-2-3-16(23)17(25)6-15;1-3-28-17-6-12(2)23-18(24-17)26-20-9-19(10-20,11-20)25-16(27)8-29-13-4-5-14(21)15(22)7-13/h2-9H,10-13H2,1H3,(H,26,27)(H,28,29);2-9H,10-13H2,1H3,(H,27,29)(H,30,31);2-8,13H,9-12H2,1H3,(H,29,32)(H,26,28,30);4-7H,3,8-11H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide has a molecular weight of 1797.01 g/mol, XLogP of 16.97, 29 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-[1-(1-fluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[(7-chloroquinolin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]acetamide is sourced from PubChem (CID 165032987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).