[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C85H83F11N22O6 — CID 159761753

IUPAC[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1c(F)cccc1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2.Cc1cc(C)nc(NCC2CC3CCC2N3C(=O)c2cc(F)ccc2-n2nccn2)n1.O=C(c1cc(F)ccc1-n1nccn1)N1C2CCC1C(CNc1cccc(C(F)(F)F)n1)C2.O=C(c1cc(F)ccc1-n1nccn1)N1C2CCC1C(CNc1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C22H20F4N6O.C22H24FN7O.C21H19F4N7O.C20H20F2N2O3/c23-14-4-6-18(32-28-8-9-29-32)16(11-14)21(33)31-15-5-7-17(31)13(10-15)12-27-20-3-1-2-19(30-20)22(24,25)26;1-13-9-14(2)28-22(27-13)24-12-15-10-17-4-6-19(15)29(17)21(31)18-11-16(23)3-5-20(18)30-25-7-8-26-30;22-13-1-3-17(32-28-7-8-29-32)15(10-13)19(33)31-14-2-4-16(31)12(9-14)11-27-20-26-6-5-18(30-20)21(23,24)25;1-26-19-15(3-2-4-16(19)22)20(25)24-14-6-7-17(24)12(9-14)11-27-18-8-5-13(21)10-23-18/h1-4,6,8-9,11,13,15,17H,5,7,10,12H2,(H,27,30);3,5,7-9,11,15,17,19H,4,6,10,12H2,1-2H3,(H,24,27,28);1,3,5-8,10,12,14,16H,2,4,9,11H2,(H,26,27,30);2-5,8,10,12,14,17H,6-7,9,11H2,1H3
InChIKeyNEZDERFJFYHLKY-UHFFFAOYSA-N
MW1717.72 g/mol
LogP13.60
Rot. Bonds20

About [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 159761753) has the molecular formula C85H83F11N22O6 and a molecular weight of 1717.72 g/mol. Its IUPAC name is [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID159761753
Molecular FormulaC85H83F11N22O6
Molecular Weight1717.72 g/mol
Exact Mass1716.67
IUPAC Name[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1c(F)cccc1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2.Cc1cc(C)nc(NCC2CC3CCC2N3C(=O)c2cc(F)ccc2-n2nccn2)n1.O=C(c1cc(F)ccc1-n1nccn1)N1C2CCC1C(CNc1cccc(C(F)(F)F)n1)C2.O=C(c1cc(F)ccc1-n1nccn1)N1C2CCC1C(CNc1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C22H20F4N6O.C22H24FN7O.C21H19F4N7O.C20H20F2N2O3/c23-14-4-6-18(32-28-8-9-29-32)16(11-14)21(33)31-15-5-7-17(31)13(10-15)12-27-20-3-1-2-19(30-20)22(24,25)26;1-13-9-14(2)28-22(27-13)24-12-15-10-17-4-6-19(15)29(17)21(31)18-11-16(23)3-5-20(18)30-25-7-8-26-30;22-13-1-3-17(32-28-7-8-29-32)15(10-13)19(33)31-14-2-4-16(31)12(9-14)11-27-20-26-6-5-18(30-20)21(23,24)25;1-26-19-15(3-2-4-16(19)22)20(25)24-14-6-7-17(24)12(9-14)11-27-18-8-5-13(21)10-23-18/h1-4,6,8-9,11,13,15,17H,5,7,10,12H2,(H,27,30);3,5,7-9,11,15,17,19H,4,6,10,12H2,1-2H3,(H,24,27,28);1,3,5-8,10,12,14,16H,2,4,9,11H2,(H,26,27,30);2-5,8,10,12,14,17H,6-7,9,11H2,1H3
InChIKeyNEZDERFJFYHLKY-UHFFFAOYSA-N
XLogP13.60
TPSA305.26 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.72
LogP ≤ 513.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Related Compounds

[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411205
[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130318673
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-quinolin-8-ylmethanone
CID 90442498
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 144913712
[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 146697279
[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone;[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-methoxyphenyl)methanone;[2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 158116513
[2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 90442556
[2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90412085
[2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411577
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412705
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 146940178
[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.2]octan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 86305512

Frequently Asked Questions

What is the IUPAC name of [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 159761753) is [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is COc1c(F)cccc1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2.Cc1cc(C)nc(NCC2CC3CCC2N3C(=O)c2cc(F)ccc2-n2nccn2)n1.O=C(c1cc(F)ccc1-n1nccn1)N1C2CCC1C(CNc1cccc(C(F)(F)F)n1)C2.O=C(c1cc(F)ccc1-n1nccn1)N1C2CCC1C(CNc1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is NEZDERFJFYHLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O.C22H24FN7O.C21H19F4N7O.C20H20F2N2O3/c23-14-4-6-18(32-28-8-9-29-32)16(11-14)21(33)31-15-5-7-17(31)13(10-15)12-27-20-3-1-2-19(30-20)22(24,25)26;1-13-9-14(2)28-22(27-13)24-12-15-10-17-4-6-19(15)29(17)21(31)18-11-16(23)3-5-20(18)30-25-7-8-26-30;22-13-1-3-17(32-28-7-8-29-32)15(10-13)19(33)31-14-2-4-16(31)12(9-14)11-27-20-26-6-5-18(30-20)21(23,24)25;1-26-19-15(3-2-4-16(19)22)20(25)24-14-6-7-17(24)12(9-14)11-27-18-8-5-13(21)10-23-18/h1-4,6,8-9,11,13,15,17H,5,7,10,12H2,(H,27,30);3,5,7-9,11,15,17,19H,4,6,10,12H2,1-2H3,(H,24,27,28);1,3,5-8,10,12,14,16H,2,4,9,11H2,(H,26,27,30);2-5,8,10,12,14,17H,6-7,9,11H2,1H3.
What are the key properties of [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 1717.72 g/mol, XLogP of 13.60, 20 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 159761753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).