N-[3-(dimethylamino)-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

C33H27F3N8O — CID 44556132

IUPACN-[3-(dimethylamino)-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
SMILESCN(C)C1CC(NC(=O)C(F)(F)F)(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C33H27F3N8O/c1-43(2)23-18-32(19-23,40-31(45)33(34,35)36)22-11-9-21(10-12-22)27-24(20-7-4-3-5-8-20)17-25-26(39-27)13-16-44-29(25)41-42-30(44)28-37-14-6-15-38-28/h3-17,23H,18-19H2,1-2H3,(H,40,45)
InChIKeyWVGCIOCSJRAAOP-UHFFFAOYSA-N
MW608.63 g/mol
LogP5.67
Rot. Bonds6

About N-[3-(dimethylamino)-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-(dimethylamino)-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 44556132) has the molecular formula C33H27F3N8O and a molecular weight of 608.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)-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-(dimethylamino)-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 CID44556132
Molecular FormulaC33H27F3N8O
Molecular Weight608.63 g/mol
Exact Mass608.23
IUPAC NameN-[3-(dimethylamino)-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
SMILESCN(C)C1CC(NC(=O)C(F)(F)F)(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C33H27F3N8O/c1-43(2)23-18-32(19-23,40-31(45)33(34,35)36)22-11-9-21(10-12-22)27-24(20-7-4-3-5-8-20)17-25-26(39-27)13-16-44-29(25)41-42-30(44)28-37-14-6-15-38-28/h3-17,23H,18-19H2,1-2H3,(H,40,45)
InChIKeyWVGCIOCSJRAAOP-UHFFFAOYSA-N
XLogP5.67
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-(dimethylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-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-(dimethylamino)-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 44556132) is N-[3-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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 CN(C)C1CC(NC(=O)C(F)(F)F)(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)C1.
What is the InChIKey of N-[3-(dimethylamino)-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 WVGCIOCSJRAAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N8O/c1-43(2)23-18-32(19-23,40-31(45)33(34,35)36)22-11-9-21(10-12-22)27-24(20-7-4-3-5-8-20)17-25-26(39-27)13-16-44-29(25)41-42-30(44)28-37-14-6-15-38-28/h3-17,23H,18-19H2,1-2H3,(H,40,45).
What are the key properties of N-[3-(dimethylamino)-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-(dimethylamino)-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 608.63 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-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 44556132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).