deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile

C47H50F5N11O3 — CID 167663047

IUPACdeuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile
SMILESCc1cnc(Nc2cnn(C3CCC(F)(F)CC3)c2)nc1-c1ccc(C(=O)CC(C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCC(F)(F)CC3)c2)nc1-c1ccc(C(=O)O)cc1.[2H]CF
InChIInChI=1S/C25H26F2N6O.C21H21F2N5O2.CH3F/c1-16(12-28)11-22(34)18-3-5-19(6-4-18)23-17(2)13-29-24(32-23)31-20-14-30-33(15-20)21-7-9-25(26,27)10-8-21;1-13-10-24-20(27-18(13)14-2-4-15(5-3-14)19(29)30)26-16-11-25-28(12-16)17-6-8-21(22,23)9-7-17;1-2/h3-6,13-16,21H,7-11H2,1-2H3,(H,29,31,32);2-5,10-12,17H,6-9H2,1H3,(H,29,30)(H,24,26,27);1H3/i;;1D
InChIKeySFNMARSYICJALM-PRQZKWGPSA-N
MW912.99 g/mol
LogP11.30
Rot. Bonds12

About deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile

deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile (PubChem CID 167663047) has the molecular formula C47H50F5N11O3 and a molecular weight of 912.99 g/mol. Its IUPAC name is deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Namedeuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile
PubChem CID167663047
Molecular FormulaC47H50F5N11O3
Molecular Weight912.99 g/mol
Exact Mass912.41
IUPAC Namedeuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile
SMILESCc1cnc(Nc2cnn(C3CCC(F)(F)CC3)c2)nc1-c1ccc(C(=O)CC(C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCC(F)(F)CC3)c2)nc1-c1ccc(C(=O)O)cc1.[2H]CF
InChIInChI=1S/C25H26F2N6O.C21H21F2N5O2.CH3F/c1-16(12-28)11-22(34)18-3-5-19(6-4-18)23-17(2)13-29-24(32-23)31-20-14-30-33(15-20)21-7-9-25(26,27)10-8-21;1-13-10-24-20(27-18(13)14-2-4-15(5-3-14)19(29)30)26-16-11-25-28(12-16)17-6-8-21(22,23)9-7-17;1-2/h3-6,13-16,21H,7-11H2,1-2H3,(H,29,31,32);2-5,10-12,17H,6-9H2,1H3,(H,29,30)(H,24,26,27);1H3/i;;1D
InChIKeySFNMARSYICJALM-PRQZKWGPSA-N
XLogP11.30
TPSA189.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.99
LogP ≤ 511.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile with MolForge

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Related Compounds

4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
4-[6-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
CID 118126839
4-[1-[4-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid
CID 118208627
4-[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid
CID 118208890
4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid
CID 118208985
4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]triazol-1-yl]ethyl]benzoic acid
CID 118271337
4-[[4-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid
CID 118324508
4-[1-[4-[4-Methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]triazol-1-yl]ethyl]benzoic acid
CID 118324617
4-[(1R)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]triazol-1-yl]ethyl]benzoic acid
CID 118324638
4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)pyridin-4-yl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 129315798
4-[2-[(1-Cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid
CID 147007635
4-[2-[[1-[1-(1-Fluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 149655211

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile?
The IUPAC name of deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile (CID 167663047) is deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile.
What is the SMILES notation for deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile?
The canonical SMILES for deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile is Cc1cnc(Nc2cnn(C3CCC(F)(F)CC3)c2)nc1-c1ccc(C(=O)CC(C)C#N)cc1.Cc1cnc(Nc2cnn(C3CCC(F)(F)CC3)c2)nc1-c1ccc(C(=O)O)cc1.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile?
The InChIKey is SFNMARSYICJALM-PRQZKWGPSA-N. The full InChI is InChI=1S/C25H26F2N6O.C21H21F2N5O2.CH3F/c1-16(12-28)11-22(34)18-3-5-19(6-4-18)23-17(2)13-29-24(32-23)31-20-14-30-33(15-20)21-7-9-25(26,27)10-8-21;1-13-10-24-20(27-18(13)14-2-4-15(5-3-14)19(29)30)26-16-11-25-28(12-16)17-6-8-21(22,23)9-7-17;1-2/h3-6,13-16,21H,7-11H2,1-2H3,(H,29,31,32);2-5,10-12,17H,6-9H2,1H3,(H,29,30)(H,24,26,27);1H3/i;;1D.
What are the key properties of deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile?
deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile has a molecular weight of 912.99 g/mol, XLogP of 11.30, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile is sourced from PubChem (CID 167663047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).