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

C73H64F14N14O3 — CID 157367142

IUPAC(4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2F)C3)c(-n2nccn2)c1F.Cc1ccc(F)c(-c2ncccn2)c1C(=O)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1F)C2.Cc1cnc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2F)C3)c(-c2ncccn2)c1C
InChIInChI=1S/C25H21F5N4O.C25H23F4N5O.C23H20F5N5O/c1-13-3-5-17(26)22(23-31-7-2-8-32-23)21(13)24(35)34-16-4-6-20(34)14(9-16)10-19-18(27)11-15(12-33-19)25(28,29)30;1-13-11-33-22(21(14(13)2)23-30-6-3-7-31-23)24(35)34-17-4-5-20(34)15(8-17)9-19-18(26)10-16(12-32-19)25(27,28)29;1-12-2-4-16(21(20(12)25)33-30-6-7-31-33)22(34)32-15-3-5-19(32)13(8-15)9-18-17(24)10-14(11-29-18)23(26,27)28/h2-3,5,7-8,11-12,14,16,20H,4,6,9-10H2,1H3;3,6-7,10-12,15,17,20H,4-5,8-9H2,1-2H3;2,4,6-7,10-11,13,15,19H,3,5,8-9H2,1H3
InChIKeyBJHYFCXUYNSVSI-UHFFFAOYSA-N
MW1451.38 g/mol
LogP14.83
Rot. Bonds12

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

(4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 157367142) has the molecular formula C73H64F14N14O3 and a molecular weight of 1451.38 g/mol. Its IUPAC name is (4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID157367142
Molecular FormulaC73H64F14N14O3
Molecular Weight1451.38 g/mol
Exact Mass1450.51
IUPAC Name(4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2F)C3)c(-n2nccn2)c1F.Cc1ccc(F)c(-c2ncccn2)c1C(=O)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1F)C2.Cc1cnc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2F)C3)c(-c2ncccn2)c1C
InChIInChI=1S/C25H21F5N4O.C25H23F4N5O.C23H20F5N5O/c1-13-3-5-17(26)22(23-31-7-2-8-32-23)21(13)24(35)34-16-4-6-20(34)14(9-16)10-19-18(27)11-15(12-33-19)25(28,29)30;1-13-11-33-22(21(14(13)2)23-30-6-3-7-31-23)24(35)34-17-4-5-20(34)15(8-17)9-19-18(26)10-16(12-32-19)25(27,28)29;1-12-2-4-16(21(20(12)25)33-30-6-7-31-33)22(34)32-15-3-5-19(32)13(8-15)9-18-17(24)10-14(11-29-18)23(26,27)28/h2-3,5,7-8,11-12,14,16,20H,4,6,9-10H2,1H3;3,6-7,10-12,15,17,20H,4-5,8-9H2,1-2H3;2,4,6-7,10-11,13,15,19H,3,5,8-9H2,1H3
InChIKeyBJHYFCXUYNSVSI-UHFFFAOYSA-N
XLogP14.83
TPSA194.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.38
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

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Launch Full Analysis

Related Compounds

PROTAC BTK Degrader-9
CID 171037439
[3-[[2-[2-[2-[[(5-Chloropyridin-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123200048
[3-[[2-[2-[4,4-Difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-methylphenyl]triazol-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123233507
3-[[2-Fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3-fluoro-4-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[3,2-d]pyrimidin-4-one
CID 123640419
3-[[2,6-Difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7-[3-[3,5-difluoro-4-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]phenyl]imidazo[1,2-a]pyridin-7-yl]pyrido[3,2-d]pyrimidin-4-one
CID 123701302
[5-Fluoro-2-[4-[[1-[6-fluoro-3-methyl-2-(triazol-2-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-3-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123753847
5-[7-(difluoromethyl)-3-[1-[5-[7-(difluoromethyl)-3-[1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]ethyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]ethyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,7-dimethyl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
CID 132181501
5-[1-(3,3-difluoro-2,2-dimethylpropyl)pyrazol-4-yl]-6-[7-[3-[4-[2-[2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methylpyridin-3-yl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-3-oxo-1H-isoindol-5-yl]-6-methylpyridin-3-yl]pyrazol-1-yl]-2-methylpropyl]-2-methyl-3-oxo-1H-isoindol-5-yl]pyridine-2-carbonitrile
CID 137390007
2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 138655261
ethane;3-[5-[3-methyl-7-[6-(2-propan-2-ylpyrazol-3-yl)pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-propan-2-yl-2-pyridinyl]-7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-5,6-dihydroimidazo[1,5-a]pyrazin-8-one
CID 153629358
3-[5-[3-methyl-7-[6-(2-propan-2-ylpyrazol-3-yl)pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-propan-2-yl-2-pyridinyl]-7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-5,6-dihydroimidazo[1,5-a]pyrazin-8-one
CID 153629359
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 156515596

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 157367142) is (4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2F)C3)c(-n2nccn2)c1F.Cc1ccc(F)c(-c2ncccn2)c1C(=O)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1F)C2.Cc1cnc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cc2F)C3)c(-c2ncccn2)c1C.
What is the InChIKey of (4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is BJHYFCXUYNSVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O.C25H23F4N5O.C23H20F5N5O/c1-13-3-5-17(26)22(23-31-7-2-8-32-23)21(13)24(35)34-16-4-6-20(34)14(9-16)10-19-18(27)11-15(12-33-19)25(28,29)30;1-13-11-33-22(21(14(13)2)23-30-6-3-7-31-23)24(35)34-17-4-5-20(34)15(8-17)9-19-18(26)10-16(12-32-19)25(27,28)29;1-12-2-4-16(21(20(12)25)33-30-6-7-31-33)22(34)32-15-3-5-19(32)13(8-15)9-18-17(24)10-14(11-29-18)23(26,27)28/h2-3,5,7-8,11-12,14,16,20H,4,6,9-10H2,1H3;3,6-7,10-12,15,17,20H,4-5,8-9H2,1-2H3;2,4,6-7,10-11,13,15,19H,3,5,8-9H2,1H3.
What are the key properties of (4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 1451.38 g/mol, XLogP of 14.83, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 157367142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).