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

C21H18FN7O — CID 150607623

IUPAC1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc(-c3ccnc(Nc4cnn(C5CC5)c4)n3)cc2F)C1
InChIInChI=1S/C21H18FN7O/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/h1,4-7,9,12-13,16H,2-3,10-11H2,(H,24,26,27)
InChIKeyITFCPJODNRFXPO-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.15
Rot. Bonds5

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

1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile (PubChem CID 150607623) has the molecular formula C21H18FN7O and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile
PubChem CID150607623
Molecular FormulaC21H18FN7O
Molecular Weight403.42 g/mol
Exact Mass403.16
IUPAC Name1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc(-c3ccnc(Nc4cnn(C5CC5)c4)n3)cc2F)C1
InChIInChI=1S/C21H18FN7O/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/h1,4-7,9,12-13,16H,2-3,10-11H2,(H,24,26,27)
InChIKeyITFCPJODNRFXPO-UHFFFAOYSA-N
XLogP3.15
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [3-(azetidine-1-carbonyl)-1-methyl-1H-pyrazol-4-yl]-amide
CID 58548268
6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 84973158
3-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-N,N-dimethylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 10112596
3-((5-(2-(cyclopropylamino)pyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)methyl)benzamide
CID 24893986
4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(2-(dimethylamino)ethyl)benzamide
CID 24959046
4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(2-(dimethylamino)ethyl)-N-methylbenzamide
CID 24959409
4-((4-(1H-pyrazol-5-yl)pyrimidin-2-ylamino)methyl)-N-(2-aminophenyl)benzamide
CID 25195084
4-((4-(4-fluorophenyl)-5-(2-((S)-1-phenylethylamino)pyrimidin-4-yl)-1H-imidazol-1-yl)methyl)benzamide
CID 44568361
1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
CID 46231352
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52918933
N-[5-(3-Pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyrimidin-2-yl]-benzamide
CID 52940693
4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 56663214

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile (CID 150607623) is 1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile is N#CC1CN(C(=O)c2ccc(-c3ccnc(Nc4cnn(C5CC5)c4)n3)cc2F)C1.
What is the InChIKey of 1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile?
The InChIKey is ITFCPJODNRFXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O/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/h1,4-7,9,12-13,16H,2-3,10-11H2,(H,24,26,27).
What are the key properties of 1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile?
1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile has a molecular weight of 403.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 150607623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).