methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate

C17H13F4N5O2 — CID 151590009

IUPACmethyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(CC(F)F)c3)ncc2F)cc1F
InChIInChI=1S/C17H13F4N5O2/c1-28-16(27)11-3-2-9(4-12(11)18)15-13(19)6-22-17(25-15)24-10-5-23-26(7-10)8-14(20)21/h2-7,14H,8H2,1H3,(H,22,24,25)
InChIKeyQIHPREBMUHZHAV-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.41
Rot. Bonds6

About methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate

methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate (PubChem CID 151590009) has the molecular formula C17H13F4N5O2 and a molecular weight of 395.32 g/mol. Its IUPAC name is methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate
PubChem CID151590009
Molecular FormulaC17H13F4N5O2
Molecular Weight395.32 g/mol
Exact Mass395.10
IUPAC Namemethyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(CC(F)F)c3)ncc2F)cc1F
InChIInChI=1S/C17H13F4N5O2/c1-28-16(27)11-3-2-9(4-12(11)18)15-13(19)6-22-17(25-15)24-10-5-23-26(7-10)8-14(20)21/h2-7,14H,8H2,1H3,(H,22,24,25)
InChIKeyQIHPREBMUHZHAV-UHFFFAOYSA-N
XLogP3.41
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate with MolForge

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Related Compounds

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Methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate
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Methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
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2-Fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
CID 127026114
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
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Methyl 4-(4-amino-6-(4-(1-(2-(dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)pyrimidin-5-yl)benzoate
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Methyl 3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylate
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US10246456, Example 50
CID 118664470
Methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
CID 72546772
Methyl 4-[1-[(4-aminocyclohexyl)methyl]-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate
CID 68212478
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate (CID 151590009) is methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(Nc3cnn(CC(F)F)c3)ncc2F)cc1F.
What is the InChIKey of methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate?
The InChIKey is QIHPREBMUHZHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N5O2/c1-28-16(27)11-3-2-9(4-12(11)18)15-13(19)6-22-17(25-15)24-10-5-23-26(7-10)8-14(20)21/h2-7,14H,8H2,1H3,(H,22,24,25).
What are the key properties of methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate?
methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate has a molecular weight of 395.32 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoate is sourced from PubChem (CID 151590009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).