7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H26F2N6O2 — CID 2981007

IUPAC7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5ccccc5C)c4C)c3n2)cc1
InChIInChI=1S/C28H26F2N6O2/c1-16-7-5-6-8-20(16)15-35-18(3)25(17(2)34-35)33-28(37)22-14-31-36-24(26(29)30)13-23(32-27(22)36)19-9-11-21(38-4)12-10-19/h5-14,26H,15H2,1-4H3,(H,33,37)
InChIKeyYKEIIKJGCRQHSN-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.76
Rot. Bonds7

About 7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 2981007) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID2981007
Molecular FormulaC28H26F2N6O2
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5ccccc5C)c4C)c3n2)cc1
InChIInChI=1S/C28H26F2N6O2/c1-16-7-5-6-8-20(16)15-35-18(3)25(17(2)34-35)33-28(37)22-14-31-36-24(26(29)30)13-23(32-27(22)36)19-9-11-21(38-4)12-10-19/h5-14,26H,15H2,1-4H3,(H,33,37)
InChIKeyYKEIIKJGCRQHSN-UHFFFAOYSA-N
XLogP5.76
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 2981007) is 7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5ccccc5C)c4C)c3n2)cc1.
What is the InChIKey of 7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YKEIIKJGCRQHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-16-7-5-6-8-20(16)15-35-18(3)25(17(2)34-35)33-28(37)22-14-31-36-24(26(29)30)13-23(32-27(22)36)19-9-11-21(38-4)12-10-19/h5-14,26H,15H2,1-4H3,(H,33,37).
What are the key properties of 7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 2981007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).