methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

C29H26F2N6O4 — CID 19406883

IUPACmethyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4OC)nc23)c1C
InChIInChI=1S/C29H26F2N6O4/c1-16-25(17(2)36(35-16)15-18-9-5-6-10-19(18)29(39)41-4)34-28(38)21-14-32-37-23(26(30)31)13-22(33-27(21)37)20-11-7-8-12-24(20)40-3/h5-14,26H,15H2,1-4H3,(H,34,38)
InChIKeyDUWNGPMXFQAGCF-UHFFFAOYSA-N
MW560.56 g/mol
LogP5.24
Rot. Bonds8

About methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (PubChem CID 19406883) has the molecular formula C29H26F2N6O4 and a molecular weight of 560.56 g/mol. Its IUPAC name is methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
PubChem CID19406883
Molecular FormulaC29H26F2N6O4
Molecular Weight560.56 g/mol
Exact Mass560.20
IUPAC Namemethyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4OC)nc23)c1C
InChIInChI=1S/C29H26F2N6O4/c1-16-25(17(2)36(35-16)15-18-9-5-6-10-19(18)29(39)41-4)34-28(38)21-14-32-37-23(26(30)31)13-22(33-27(21)37)20-11-7-8-12-24(20)40-3/h5-14,26H,15H2,1-4H3,(H,34,38)
InChIKeyDUWNGPMXFQAGCF-UHFFFAOYSA-N
XLogP5.24
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406881
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19396146
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995539
7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020407
methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406723
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19284458
methyl 2-[[3,5-dimethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19406858
N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4915731
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19329991
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995429
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19336144
methyl 2-[[4-[(3,4-dimethylbenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406804

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (CID 19406883) is methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4OC)nc23)c1C.
What is the InChIKey of methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The InChIKey is DUWNGPMXFQAGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O4/c1-16-25(17(2)36(35-16)15-18-9-5-6-10-19(18)29(39)41-4)34-28(38)21-14-32-37-23(26(30)31)13-22(33-27(21)37)20-11-7-8-12-24(20)40-3/h5-14,26H,15H2,1-4H3,(H,34,38).
What are the key properties of methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate has a molecular weight of 560.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).