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

C31H20F5N7O — CID 44556082

IUPACN-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC(F)(F)C1)C(F)(F)F
InChIInChI=1S/C31H20F5N7O/c32-30(33)16-29(17-30,40-28(44)31(34,35)36)20-9-7-19(8-10-20)24-21(18-5-2-1-3-6-18)15-22-23(39-24)11-14-43-26(22)41-42-27(43)25-37-12-4-13-38-25/h1-15H,16-17H2,(H,40,44)
InChIKeySWGOOVFEZIWEOJ-UHFFFAOYSA-N
MW601.54 g/mol
LogP6.37
Rot. Bonds5

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

N-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide (PubChem CID 44556082) has the molecular formula C31H20F5N7O and a molecular weight of 601.54 g/mol. Its IUPAC name is N-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide
PubChem CID44556082
Molecular FormulaC31H20F5N7O
Molecular Weight601.54 g/mol
Exact Mass601.16
IUPAC NameN-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC(F)(F)C1)C(F)(F)F
InChIInChI=1S/C31H20F5N7O/c32-30(33)16-29(17-30,40-28(44)31(34,35)36)20-9-7-19(8-10-20)24-21(18-5-2-1-3-6-18)15-22-23(39-24)11-14-43-26(22)41-42-27(43)25-37-12-4-13-38-25/h1-15H,16-17H2,(H,40,44)
InChIKeySWGOOVFEZIWEOJ-UHFFFAOYSA-N
XLogP6.37
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.54
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide (CID 44556082) is N-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide is O=C(NC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC(F)(F)C1)C(F)(F)F.
What is the InChIKey of N-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide?
The InChIKey is SWGOOVFEZIWEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F5N7O/c32-30(33)16-29(17-30,40-28(44)31(34,35)36)20-9-7-19(8-10-20)24-21(18-5-2-1-3-6-18)15-22-23(39-24)11-14-43-26(22)41-42-27(43)25-37-12-4-13-38-25/h1-15H,16-17H2,(H,40,44).
What are the key properties of N-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide?
N-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide has a molecular weight of 601.54 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 44556082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).