N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H17F4N7O3 — CID 167236087

IUPACN-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c(Nc4ccc(C(F)(F)F)cn4)nn(C)c3c2=O)cc1F
InChIInChI=1S/C21H17F4N7O3/c1-31-18-17(19(30-31)29-15-6-3-11(8-26-15)21(23,24)25)27-10-32(20(18)34)9-16(33)28-12-4-5-14(35-2)13(22)7-12/h3-8,10H,9H2,1-2H3,(H,28,33)(H,26,29,30)
InChIKeySVAZLFUJROXFDY-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.07
Rot. Bonds6

About N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 167236087) has the molecular formula C21H17F4N7O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID167236087
Molecular FormulaC21H17F4N7O3
Molecular Weight491.41 g/mol
Exact Mass491.13
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c(Nc4ccc(C(F)(F)F)cn4)nn(C)c3c2=O)cc1F
InChIInChI=1S/C21H17F4N7O3/c1-31-18-17(19(30-31)29-15-6-3-11(8-26-15)21(23,24)25)27-10-32(20(18)34)9-16(33)28-12-4-5-14(35-2)13(22)7-12/h3-8,10H,9H2,1-2H3,(H,28,33)(H,26,29,30)
InChIKeySVAZLFUJROXFDY-UHFFFAOYSA-N
XLogP3.07
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 167236102
2-(3-bromo-1-ethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 167236024
2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide
CID 167236007
2-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 24856002
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-oxopyrimidin-1-yl)acetamide
CID 121064198
N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 3256201
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 30849236
N-(3,4-dimethoxyphenyl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4055518
N-(3-chloro-4-methoxyphenyl)-2-[7-(3-methoxyphenyl)-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]acetamide
CID 51363758
2-(4-ethyl-6-oxopyrimidin-1-yl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 121064393
N-(5-acetamido-2-methoxyphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 55411221

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 167236087) is N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide is COc1ccc(NC(=O)Cn2cnc3c(Nc4ccc(C(F)(F)F)cn4)nn(C)c3c2=O)cc1F.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is SVAZLFUJROXFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O3/c1-31-18-17(19(30-31)29-15-6-3-11(8-26-15)21(23,24)25)27-10-32(20(18)34)9-16(33)28-12-4-5-14(35-2)13(22)7-12/h3-8,10H,9H2,1-2H3,(H,28,33)(H,26,29,30).
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 491.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-2-[1-methyl-7-oxo-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 167236087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).