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

C66H66F5N17O3 — CID 162039490

IUPAC[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cc(C)nc(CC2CC3CCC2N3C(=O)c2c(F)cccc2-n2nccn2)n1.Cc1cc(C)nc(CC2CC3CCC2N3C(=O)c2cc(F)ccc2-n2nccn2)n1.O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H20F3N5O.2C22H23FN6O/c23-22(24,25)15-5-6-16(26-13-15)11-14-12-17-7-8-19(14)29(17)21(31)18-3-1-2-4-20(18)30-27-9-10-28-30;1-13-9-14(2)27-21(26-13)11-15-10-17-4-6-19(15)28(17)22(30)18-12-16(23)3-5-20(18)29-24-7-8-25-29;1-13-10-14(2)27-20(26-13)12-15-11-16-6-7-18(15)28(16)22(30)21-17(23)4-3-5-19(21)29-24-8-9-25-29/h1-6,9-10,13-14,17,19H,7-8,11-12H2;3,5,7-9,12,15,17,19H,4,6,10-11H2,1-2H3;3-5,8-10,15-16,18H,6-7,11-12H2,1-2H3
InChIKeyYXBWGSSMSZFGOA-UHFFFAOYSA-N
MW1240.36 g/mol
LogP10.01
Rot. Bonds12

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

[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 162039490) has the molecular formula C66H66F5N17O3 and a molecular weight of 1240.36 g/mol. Its IUPAC name is [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID162039490
Molecular FormulaC66H66F5N17O3
Molecular Weight1240.36 g/mol
Exact Mass1239.55
IUPAC Name[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cc(C)nc(CC2CC3CCC2N3C(=O)c2c(F)cccc2-n2nccn2)n1.Cc1cc(C)nc(CC2CC3CCC2N3C(=O)c2cc(F)ccc2-n2nccn2)n1.O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H20F3N5O.2C22H23FN6O/c23-22(24,25)15-5-6-16(26-13-15)11-14-12-17-7-8-19(14)29(17)21(31)18-3-1-2-4-20(18)30-27-9-10-28-30;1-13-9-14(2)27-21(26-13)11-15-10-17-4-6-19(15)28(17)22(30)18-12-16(23)3-5-20(18)29-24-7-8-25-29;1-13-10-14(2)27-20(26-13)12-15-11-16-6-7-18(15)28(16)22(30)21-17(23)4-3-5-19(21)29-24-8-9-25-29/h1-6,9-10,13-14,17,19H,7-8,11-12H2;3,5,7-9,12,15,17,19H,4,6,10-11H2,1-2H3;3-5,8-10,15-16,18H,6-7,11-12H2,1-2H3
InChIKeyYXBWGSSMSZFGOA-UHFFFAOYSA-N
XLogP10.01
TPSA217.51 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.36
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone 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-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 162039490) is [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cc(C)nc(CC2CC3CCC2N3C(=O)c2c(F)cccc2-n2nccn2)n1.Cc1cc(C)nc(CC2CC3CCC2N3C(=O)c2cc(F)ccc2-n2nccn2)n1.O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is YXBWGSSMSZFGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O.2C22H23FN6O/c23-22(24,25)15-5-6-16(26-13-15)11-14-12-17-7-8-19(14)29(17)21(31)18-3-1-2-4-20(18)30-27-9-10-28-30;1-13-9-14(2)27-21(26-13)11-15-10-17-4-6-19(15)28(17)22(30)18-12-16(23)3-5-20(18)29-24-7-8-25-29;1-13-10-14(2)27-20(26-13)12-15-11-16-6-7-18(15)28(16)22(30)21-17(23)4-3-5-19(21)29-24-8-9-25-29/h1-6,9-10,13-14,17,19H,7-8,11-12H2;3,5,7-9,12,15,17,19H,4,6,10-11H2,1-2H3;3-5,8-10,15-16,18H,6-7,11-12H2,1-2H3.
What are the key properties of [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 1240.36 g/mol, XLogP of 10.01, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 162039490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).