N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide

C20H18F3N7O — CID 66985146

IUPACN-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)n12
InChIInChI=1S/C20H18F3N7O/c1-11-9-16(29-28-11)25-19-27-18(20(22,23)13-3-5-14(21)6-4-13)26-17-8-7-15(30(17)19)10-24-12(2)31/h3-9H,10H2,1-2H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyIAVZPJGLNYZBNB-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.42
Rot. Bonds6

About N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide

N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide (PubChem CID 66985146) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide
PubChem CID66985146
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC NameN-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)n12
InChIInChI=1S/C20H18F3N7O/c1-11-9-16(29-28-11)25-19-27-18(20(22,23)13-3-5-14(21)6-4-13)26-17-8-7-15(30(17)19)10-24-12(2)31/h3-9H,10H2,1-2H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyIAVZPJGLNYZBNB-UHFFFAOYSA-N
XLogP3.42
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide?
The IUPAC name of N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide (CID 66985146) is N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide?
The canonical SMILES for N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide is CC(=O)NCc1ccc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)n12.
What is the InChIKey of N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide?
The InChIKey is IAVZPJGLNYZBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c1-11-9-16(29-28-11)25-19-27-18(20(22,23)13-3-5-14(21)6-4-13)26-17-8-7-15(30(17)19)10-24-12(2)31/h3-9H,10H2,1-2H3,(H,24,31)(H2,25,26,27,28,29).
What are the key properties of N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide?
N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide has a molecular weight of 429.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]methyl]acetamide is sourced from PubChem (CID 66985146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).