4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile

C23H19F4N7 — CID 149172604

IUPAC4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
SMILESCc1cc(C(F)F)n(-c2cc(Cc3c(C)c(-c4ccc(C#N)cc4)nn3CC(F)F)ncn2)n1
InChIInChI=1S/C23H19F4N7/c1-13-7-19(23(26)27)34(31-13)21-9-17(29-12-30-21)8-18-14(2)22(32-33(18)11-20(24)25)16-5-3-15(10-28)4-6-16/h3-7,9,12,20,23H,8,11H2,1-2H3
InChIKeyWZIWESMCPWULFK-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.81
Rot. Bonds7

About 4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile

4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile (PubChem CID 149172604) has the molecular formula C23H19F4N7 and a molecular weight of 469.45 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
PubChem CID149172604
Molecular FormulaC23H19F4N7
Molecular Weight469.45 g/mol
Exact Mass469.16
IUPAC Name4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
SMILESCc1cc(C(F)F)n(-c2cc(Cc3c(C)c(-c4ccc(C#N)cc4)nn3CC(F)F)ncn2)n1
InChIInChI=1S/C23H19F4N7/c1-13-7-19(23(26)27)34(31-13)21-9-17(29-12-30-21)8-18-14(2)22(32-33(18)11-20(24)25)16-5-3-15(10-28)4-6-16/h3-7,9,12,20,23H,8,11H2,1-2H3
InChIKeyWZIWESMCPWULFK-UHFFFAOYSA-N
XLogP4.81
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(cyclopropylmethyl)-5-[[6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
CID 161351126
4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine
CID 161355948
4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile
CID 134440310
4-[1-(cyclopropylmethyl)-5-[[6-[4-(2-hydroxypropan-2-yl)-3,5-dimethylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile
CID 160815385
1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-ol
CID 159366458
4-[4-methoxy-5-[[6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 148787519
4-chloro-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine
CID 131466801
N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
CID 134440183
4-[4-(cyclopropylmethoxy)-3,5-dimethylpyrazol-1-yl]-6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]methyl]pyrimidine
CID 159572700
N-[1-(cyclopropylmethyl)-3-[4-(difluoromethoxy)phenyl]-4-methylpyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
CID 142754146
1-[6-[[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 147535252
4-[[1-(cyclopropylmethyl)-3-(5-fluoro-2-pyridinyl)-4-methylpyrazol-5-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 158991774

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile (CID 149172604) is 4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile is Cc1cc(C(F)F)n(-c2cc(Cc3c(C)c(-c4ccc(C#N)cc4)nn3CC(F)F)ncn2)n1.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
The InChIKey is WZIWESMCPWULFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N7/c1-13-7-19(23(26)27)34(31-13)21-9-17(29-12-30-21)8-18-14(2)22(32-33(18)11-20(24)25)16-5-3-15(10-28)4-6-16/h3-7,9,12,20,23H,8,11H2,1-2H3.
What are the key properties of 4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile?
4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile has a molecular weight of 469.45 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)-5-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]methyl]-4-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 149172604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).