azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride

C42H39ClF2N14O3 — CID 167545278

IUPACazetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride
SMILESCl.N#CC1CN(C(=O)c2ccc(-c3ccnc(Nc4cnn(C5CC5)c4)n3)cc2F)C1.N#CC1CNC1.O=C(O)c1ccc(-c2ccnc(Nc3cnn(C4CC4)c3)n2)cc1F
InChIInChI=1S/C21H18FN7O.C17H14FN5O2.C4H6N2.ClH/c22-18-7-14(1-4-17(18)20(30)28-10-13(8-23)11-28)19-5-6-24-21(27-19)26-15-9-25-29(12-15)16-2-3-16;18-14-7-10(1-4-13(14)16(24)25)15-5-6-19-17(22-15)21-11-8-20-23(9-11)12-2-3-12;5-1-4-2-6-3-4;/h1,4-7,9,12-13,16H,2-3,10-11H2,(H,24,26,27);1,4-9,12H,2-3H2,(H,24,25)(H,19,21,22);4,6H,2-3H2;1H
InChIKeyMHNQAXNRSUCULG-UHFFFAOYSA-N
MW861.32 g/mol
LogP6.56
Rot. Bonds10

About azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride

azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride (PubChem CID 167545278) has the molecular formula C42H39ClF2N14O3 and a molecular weight of 861.32 g/mol. Its IUPAC name is azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Nameazetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride
PubChem CID167545278
Molecular FormulaC42H39ClF2N14O3
Molecular Weight861.32 g/mol
Exact Mass860.30
IUPAC Nameazetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride
SMILESCl.N#CC1CN(C(=O)c2ccc(-c3ccnc(Nc4cnn(C5CC5)c4)n3)cc2F)C1.N#CC1CNC1.O=C(O)c1ccc(-c2ccnc(Nc3cnn(C4CC4)c3)n2)cc1F
InChIInChI=1S/C21H18FN7O.C17H14FN5O2.C4H6N2.ClH/c22-18-7-14(1-4-17(18)20(30)28-10-13(8-23)11-28)19-5-6-24-21(27-19)26-15-9-25-29(12-15)16-2-3-16;18-14-7-10(1-4-13(14)16(24)25)15-5-6-19-17(22-15)21-11-8-20-23(9-11)12-2-3-12;5-1-4-2-6-3-4;/h1,4-7,9,12-13,16H,2-3,10-11H2,(H,24,26,27);1,4-9,12H,2-3H2,(H,24,25)(H,19,21,22);4,6H,2-3H2;1H
InChIKeyMHNQAXNRSUCULG-UHFFFAOYSA-N
XLogP6.56
TPSA228.48 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.32
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride with MolForge

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Related Compounds

4-[2-[[1-[1-(1-Fluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 149655211
4-[2-[[1-[1-(Cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
CID 149975013
4-[5-Fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 150168061
4-[2-[[1-[1-(2,2-Difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 150461761
4-[2-[[1-[1-(2,2-Dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid
CID 150635596
4-[5-Methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 151817593
N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 154930905
N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 154930999
boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride
CID 160747769
5-(4-cyanophenyl)-1-cyclopropylpyrazole-3-carboxylic acid;4-[1-cyclopropyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-5-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 161188525
4-[5-Methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 165161651
4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine
CID 167531775

Frequently Asked Questions

What is the IUPAC name of azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride?
The IUPAC name of azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride (CID 167545278) is azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride.
What is the SMILES notation for azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride?
The canonical SMILES for azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride is Cl.N#CC1CN(C(=O)c2ccc(-c3ccnc(Nc4cnn(C5CC5)c4)n3)cc2F)C1.N#CC1CNC1.O=C(O)c1ccc(-c2ccnc(Nc3cnn(C4CC4)c3)n2)cc1F.
What is the InChIKey of azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride?
The InChIKey is MHNQAXNRSUCULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O.C17H14FN5O2.C4H6N2.ClH/c22-18-7-14(1-4-17(18)20(30)28-10-13(8-23)11-28)19-5-6-24-21(27-19)26-15-9-25-29(12-15)16-2-3-16;18-14-7-10(1-4-13(14)16(24)25)15-5-6-19-17(22-15)21-11-8-20-23(9-11)12-2-3-12;5-1-4-2-6-3-4;/h1,4-7,9,12-13,16H,2-3,10-11H2,(H,24,26,27);1,4-9,12H,2-3H2,(H,24,25)(H,19,21,22);4,6H,2-3H2;1H.
What are the key properties of azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride?
azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride has a molecular weight of 861.32 g/mol, XLogP of 6.56, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-3-carbonitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid;1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 167545278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).