2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide

C31H22F3N7O2 — CID 44556080

IUPAC2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide
SMILESO=C(NC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC(O)C1)C(F)(F)F
InChIInChI=1S/C31H22F3N7O2/c32-31(33,34)29(43)38-30(16-21(42)17-30)20-9-7-19(8-10-20)25-22(18-5-2-1-3-6-18)15-23-24(37-25)11-14-41-27(23)39-40-28(41)26-35-12-4-13-36-26/h1-15,21,42H,16-17H2,(H,38,43)
InChIKeyXLBRXEXNWDMRPP-UHFFFAOYSA-N
MW581.56 g/mol
LogP5.10
Rot. Bonds5

About 2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide

2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide (PubChem CID 44556080) has the molecular formula C31H22F3N7O2 and a molecular weight of 581.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide
PubChem CID44556080
Molecular FormulaC31H22F3N7O2
Molecular Weight581.56 g/mol
Exact Mass581.18
IUPAC Name2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide
SMILESO=C(NC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC(O)C1)C(F)(F)F
InChIInChI=1S/C31H22F3N7O2/c32-31(33,34)29(43)38-30(16-21(42)17-30)20-9-7-19(8-10-20)25-22(18-5-2-1-3-6-18)15-23-24(37-25)11-14-41-27(23)39-40-28(41)26-35-12-4-13-36-26/h1-15,21,42H,16-17H2,(H,38,43)
InChIKeyXLBRXEXNWDMRPP-UHFFFAOYSA-N
XLogP5.10
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide (CID 44556080) is 2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide is O=C(NC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC(O)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide?
The InChIKey is XLBRXEXNWDMRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N7O2/c32-31(33,34)29(43)38-30(16-21(42)17-30)20-9-7-19(8-10-20)25-22(18-5-2-1-3-6-18)15-23-24(37-25)11-14-41-27(23)39-40-28(41)26-35-12-4-13-36-26/h1-15,21,42H,16-17H2,(H,38,43).
What are the key properties of 2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide?
2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide has a molecular weight of 581.56 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-hydroxy-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]acetamide is sourced from PubChem (CID 44556080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).