4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine

C28H22F5N5O — CID 19916331

IUPAC4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(C)c4c(C(F)F)cc(-c5ccc(C)c(C)c5)nc43)n2)cc1
InChIInChI=1S/C28H22F5N5O/c1-14-5-6-18(11-15(14)2)21-12-20(25(29)30)24-16(3)37-38(26(24)34-21)27-35-22(13-23(36-27)28(31,32)33)17-7-9-19(39-4)10-8-17/h5-13,25H,1-4H3
InChIKeySBYGIHTXTIKMKH-UHFFFAOYSA-N
MW539.51 g/mol
LogP7.43
Rot. Bonds5

About 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine

4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine (PubChem CID 19916331) has the molecular formula C28H22F5N5O and a molecular weight of 539.51 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine
PubChem CID19916331
Molecular FormulaC28H22F5N5O
Molecular Weight539.51 g/mol
Exact Mass539.17
IUPAC Name4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(C)c4c(C(F)F)cc(-c5ccc(C)c(C)c5)nc43)n2)cc1
InChIInChI=1S/C28H22F5N5O/c1-14-5-6-18(11-15(14)2)21-12-20(25(29)30)24-16(3)37-38(26(24)34-21)27-35-22(13-23(36-27)28(31,32)33)17-7-9-19(39-4)10-8-17/h5-13,25H,1-4H3
InChIKeySBYGIHTXTIKMKH-UHFFFAOYSA-N
XLogP7.43
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(difluoromethyl)-1,6-bis(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine
CID 29090055
4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
CID 29090416
4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine
CID 29090046
ethyl 2-[4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate
CID 19497159
4-(difluoromethyl)-1-(4-methoxyphenyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine
CID 29090038
4-(difluoromethyl)-1-(2-fluorophenyl)-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine
CID 29096043
4-(4-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
CID 19586231
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 5009984
4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine
CID 17025751
4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 29091126
2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 17025725
2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 17025723

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine (CID 19916331) is 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine is COc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(C)c4c(C(F)F)cc(-c5ccc(C)c(C)c5)nc43)n2)cc1.
What is the InChIKey of 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine?
The InChIKey is SBYGIHTXTIKMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5N5O/c1-14-5-6-18(11-15(14)2)21-12-20(25(29)30)24-16(3)37-38(26(24)34-21)27-35-22(13-23(36-27)28(31,32)33)17-7-9-19(39-4)10-8-17/h5-13,25H,1-4H3.
What are the key properties of 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine?
4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine has a molecular weight of 539.51 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 19916331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).