methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

C20H15F2N7O2 — CID 23536209

IUPACmethyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cc(F)cc(F)c4)n3)n[nH]2)cc1
InChIInChI=1S/C20H15F2N7O2/c1-31-18(30)12-4-2-11(3-5-12)16-9-17(29-28-16)26-20-24-10-23-19(27-20)25-15-7-13(21)6-14(22)8-15/h2-10H,1H3,(H3,23,24,25,26,27,28,29)
InChIKeyDROACKUOEDSSNS-UHFFFAOYSA-N
MW423.38 g/mol
LogP3.81
Rot. Bonds6

About methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (PubChem CID 23536209) has the molecular formula C20H15F2N7O2 and a molecular weight of 423.38 g/mol. Its IUPAC name is methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
PubChem CID23536209
Molecular FormulaC20H15F2N7O2
Molecular Weight423.38 g/mol
Exact Mass423.13
IUPAC Namemethyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cc(F)cc(F)c4)n3)n[nH]2)cc1
InChIInChI=1S/C20H15F2N7O2/c1-31-18(30)12-4-2-11(3-5-12)16-9-17(29-28-16)26-20-24-10-23-19(27-20)25-15-7-13(21)6-14(22)8-15/h2-10H,1H3,(H3,23,24,25,26,27,28,29)
InChIKeyDROACKUOEDSSNS-UHFFFAOYSA-N
XLogP3.81
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate with MolForge

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Related Compounds

US11583532, Example 7.2
CID 155792423
methyl 4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 72194107
methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate
CID 90654773
US11208400, Example 122
CID 134439998
4-[[[6-[(3-Aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid
CID 177377419
ethyl 4-({6-[5-phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-4-yl}amino)benzoate
CID 17743608
Methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
CID 126469638
[4(5-p-Fluorphenyl-1h-pyrazol-4-yl)-pyrimidin-2-yl]-n-(3-methoxycarbonyl-phenyl)-amine
CID 17979030
Methyl 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoate
CID 21067320
methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
CID 23536213
ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
CID 24783713
ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
CID 24783714

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (CID 23536209) is methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cc(F)cc(F)c4)n3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The InChIKey is DROACKUOEDSSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N7O2/c1-31-18(30)12-4-2-11(3-5-12)16-9-17(29-28-16)26-20-24-10-23-19(27-20)25-15-7-13(21)6-14(22)8-15/h2-10H,1H3,(H3,23,24,25,26,27,28,29).
What are the key properties of methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate has a molecular weight of 423.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-(3,5-difluoroanilino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 23536209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).