5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone

C43H38F2N12O2 — CID 158279096

IUPAC5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(CC(F)F)c4)cn3)c2)cn1.O=C(Cn1cc(-c2cnc(-c3cccc(-c4ccncc4)c3)nc2)cn1)N1CCOCC1
InChIInChI=1S/C24H22N6O2.C19H16F2N6/c31-23(29-8-10-32-11-9-29)17-30-16-22(15-28-30)21-13-26-24(27-14-21)20-3-1-2-19(12-20)18-4-6-25-7-5-18;1-26-10-16(8-24-26)13-3-2-4-14(5-13)19-22-6-15(7-23-19)17-9-25-27(11-17)12-18(20)21/h1-7,12-16H,8-11,17H2;2-11,18H,12H2,1H3
InChIKeyGJZHYBGWFLWIBX-UHFFFAOYSA-N
MW792.86 g/mol
LogP6.60
Rot. Bonds10

About 5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone

5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone (PubChem CID 158279096) has the molecular formula C43H38F2N12O2 and a molecular weight of 792.86 g/mol. Its IUPAC name is 5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone
PubChem CID158279096
Molecular FormulaC43H38F2N12O2
Molecular Weight792.86 g/mol
Exact Mass792.32
IUPAC Name5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(CC(F)F)c4)cn3)c2)cn1.O=C(Cn1cc(-c2cnc(-c3cccc(-c4ccncc4)c3)nc2)cn1)N1CCOCC1
InChIInChI=1S/C24H22N6O2.C19H16F2N6/c31-23(29-8-10-32-11-9-29)17-30-16-22(15-28-30)21-13-26-24(27-14-21)20-3-1-2-19(12-20)18-4-6-25-7-5-18;1-26-10-16(8-24-26)13-3-2-4-14(5-13)19-22-6-15(7-23-19)17-9-25-27(11-17)12-18(20)21/h1-7,12-16H,8-11,17H2;2-11,18H,12H2,1H3
InChIKeyGJZHYBGWFLWIBX-UHFFFAOYSA-N
XLogP6.60
TPSA147.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.86
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[4-[2-[2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
CID 118364765
2-[4,6-Bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]-1-morpholin-4-ylethanone
CID 10006577
1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 22311999
6-(3,5-Difluorophenyl)-2-[[3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 25173296
2-(3,5-Dimethylpyrazol-1-yl)-1-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 59564494
2-[4,6-Bis(4-fluorophenyl)-5-(4-pyridyl)pyrazolo[3,4-b]pyridin-2-yl]-1-(morpholin-4-yl)ethanone
CID 68445705
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 89693486
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide
CID 121366249
N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide
CID 121366450
2-[3,5-Bis(4-fluorophenyl)pyrazol-1-yl]-1-[4-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 123585180
2-[3-[4-[2-[3-Fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 123593577
1-[4-[2-[1-(1-Acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 123754278

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone?
The IUPAC name of 5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone (CID 158279096) is 5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone?
The canonical SMILES for 5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone is Cn1cc(-c2cccc(-c3ncc(-c4cnn(CC(F)F)c4)cn3)c2)cn1.O=C(Cn1cc(-c2cnc(-c3cccc(-c4ccncc4)c3)nc2)cn1)N1CCOCC1.
What is the InChIKey of 5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone?
The InChIKey is GJZHYBGWFLWIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2.C19H16F2N6/c31-23(29-8-10-32-11-9-29)17-30-16-22(15-28-30)21-13-26-24(27-14-21)20-3-1-2-19(12-20)18-4-6-25-7-5-18;1-26-10-16(8-24-26)13-3-2-4-14(5-13)19-22-6-15(7-23-19)17-9-25-27(11-17)12-18(20)21/h1-7,12-16H,8-11,17H2;2-11,18H,12H2,1H3.
What are the key properties of 5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone?
5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone has a molecular weight of 792.86 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;1-morpholin-4-yl-2-[4-[2-(3-pyridin-4-ylphenyl)pyrimidin-5-yl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 158279096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).