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

C26H16Cl2F5N5O — CID 19916328

IUPAC6-(3,4-dichlorophenyl)-4-(difluoromethyl)-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(Cl)c(Cl)c5)nc43)n2)cc1
InChIInChI=1S/C26H16Cl2F5N5O/c1-12-22-16(23(29)30)10-19(14-5-8-17(27)18(28)9-14)34-24(22)38(37-12)25-35-20(11-21(36-25)26(31,32)33)13-3-6-15(39-2)7-4-13/h3-11,23H,1-2H3
InChIKeyGJJPFUVTKNSDLW-UHFFFAOYSA-N
MW580.34 g/mol
LogP8.12
Rot. Bonds5

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

6-(3,4-dichlorophenyl)-4-(difluoromethyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine (PubChem CID 19916328) has the molecular formula C26H16Cl2F5N5O and a molecular weight of 580.34 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-4-(difluoromethyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-4-(difluoromethyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine
PubChem CID19916328
Molecular FormulaC26H16Cl2F5N5O
Molecular Weight580.34 g/mol
Exact Mass579.07
IUPAC Name6-(3,4-dichlorophenyl)-4-(difluoromethyl)-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(Cl)c(Cl)c5)nc43)n2)cc1
InChIInChI=1S/C26H16Cl2F5N5O/c1-12-22-16(23(29)30)10-19(14-5-8-17(27)18(28)9-14)34-24(22)38(37-12)25-35-20(11-21(36-25)26(31,32)33)13-3-6-15(39-2)7-4-13/h3-11,23H,1-2H3
InChIKeyGJJPFUVTKNSDLW-UHFFFAOYSA-N
XLogP8.12
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.34
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-4-(difluoromethyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine?
The IUPAC name of 6-(3,4-dichlorophenyl)-4-(difluoromethyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine (CID 19916328) is 6-(3,4-dichlorophenyl)-4-(difluoromethyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-4-(difluoromethyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 6-(3,4-dichlorophenyl)-4-(difluoromethyl)-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(Cl)c(Cl)c5)nc43)n2)cc1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-4-(difluoromethyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine?
The InChIKey is GJJPFUVTKNSDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2F5N5O/c1-12-22-16(23(29)30)10-19(14-5-8-17(27)18(28)9-14)34-24(22)38(37-12)25-35-20(11-21(36-25)26(31,32)33)13-3-6-15(39-2)7-4-13/h3-11,23H,1-2H3.
What are the key properties of 6-(3,4-dichlorophenyl)-4-(difluoromethyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine?
6-(3,4-dichlorophenyl)-4-(difluoromethyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine has a molecular weight of 580.34 g/mol, XLogP of 8.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-4-(difluoromethyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 19916328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).