(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C74H65F12N13O3 — CID 157287011

IUPAC(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cc(F)c(-c2ncccn2)c(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c1.Cc1ccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1F.Cc1ccc(C(=O)N2C3CCC2C(Cc2cnc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1F
InChIInChI=1S/2C25H22F4N4O.C24H21F4N5O/c1-14-3-7-19(21(22(14)26)23-30-9-2-10-31-23)24(34)33-18-6-8-20(33)15(12-18)11-17-5-4-16(13-32-17)25(27,28)29;1-14-9-19(22(20(26)10-14)23-30-7-2-8-31-23)24(34)33-18-5-6-21(33)15(12-18)11-17-4-3-16(13-32-17)25(27,28)29;1-13-3-5-17(20(21(13)25)22-29-7-2-8-30-22)23(34)33-16-4-6-18(33)14(10-16)9-15-11-32-19(12-31-15)24(26,27)28/h2-5,7,9-10,13,15,18,20H,6,8,11-12H2,1H3;2-4,7-10,13,15,18,21H,5-6,11-12H2,1H3;2-3,5,7-8,11-12,14,16,18H,4,6,9-10H2,1H3
InChIKeyBAIUKLQIYAGTGT-UHFFFAOYSA-N
MW1412.40 g/mol
LogP15.12
Rot. Bonds12

About (3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 157287011) has the molecular formula C74H65F12N13O3 and a molecular weight of 1412.40 g/mol. Its IUPAC name is (3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID157287011
Molecular FormulaC74H65F12N13O3
Molecular Weight1412.40 g/mol
Exact Mass1411.51
IUPAC Name(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cc(F)c(-c2ncccn2)c(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c1.Cc1ccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1F.Cc1ccc(C(=O)N2C3CCC2C(Cc2cnc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1F
InChIInChI=1S/2C25H22F4N4O.C24H21F4N5O/c1-14-3-7-19(21(22(14)26)23-30-9-2-10-31-23)24(34)33-18-6-8-20(33)15(12-18)11-17-5-4-16(13-32-17)25(27,28)29;1-14-9-19(22(20(26)10-14)23-30-7-2-8-31-23)24(34)33-18-5-6-21(33)15(12-18)11-17-4-3-16(13-32-17)25(27,28)29;1-13-3-5-17(20(21(13)25)22-29-7-2-8-30-22)23(34)33-16-4-6-18(33)14(10-16)9-15-11-32-19(12-31-15)24(26,27)28/h2-5,7,9-10,13,15,18,20H,6,8,11-12H2,1H3;2-4,7-10,13,15,18,21H,5-6,11-12H2,1H3;2-3,5,7-8,11-12,14,16,18H,4,6,9-10H2,1H3
InChIKeyBAIUKLQIYAGTGT-UHFFFAOYSA-N
XLogP15.12
TPSA189.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001412.40
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[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

N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
CID 88876163
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 90312743
3-[[6-(3,3-difluoropyrrolidin-1-yl)-1-[[2-[[6-(3,3-difluoropyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 90992497
4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 91077164
3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 91558540
[4-[[2,6-Difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 123381278
4-[8-amino-7-[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[2-(trifluoromethyl)prop-2-enoyl]pyrrolidin-3-yl]-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-7-ium-1-yl]-N-pyridin-2-ylbenzamide
CID 123398222
[(3R,4R)-4-[[2,6-difluoro-3-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 129131028
N-[3-[5-[6-[4-[4-amino-3-[2-cyano-5-[6-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-2-cyanophenyl]-1-[4-[(3Z)-4-[5-(4-cyanophenyl)-1-methylimidazol-2-yl]buta-1,3-dien-2-yl]benzoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 134505018
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-Amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one
CID 137490628
tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate
CID 141268972

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 157287011) is (3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cc(F)c(-c2ncccn2)c(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c1.Cc1ccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1F.Cc1ccc(C(=O)N2C3CCC2C(Cc2cnc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1F.
What is the InChIKey of (3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is BAIUKLQIYAGTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H22F4N4O.C24H21F4N5O/c1-14-3-7-19(21(22(14)26)23-30-9-2-10-31-23)24(34)33-18-6-8-20(33)15(12-18)11-17-5-4-16(13-32-17)25(27,28)29;1-14-9-19(22(20(26)10-14)23-30-7-2-8-31-23)24(34)33-18-5-6-21(33)15(12-18)11-17-4-3-16(13-32-17)25(27,28)29;1-13-3-5-17(20(21(13)25)22-29-7-2-8-30-22)23(34)33-16-4-6-18(33)14(10-16)9-15-11-32-19(12-31-15)24(26,27)28/h2-5,7,9-10,13,15,18,20H,6,8,11-12H2,1H3;2-4,7-10,13,15,18,21H,5-6,11-12H2,1H3;2-3,5,7-8,11-12,14,16,18H,4,6,9-10H2,1H3.
What are the key properties of (3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 1412.40 g/mol, XLogP of 15.12, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 157287011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).