N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide

C18H14Cl2F3N5O2 — CID 170426856

IUPACN-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NC(=O)C(F)(F)F)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C18H14Cl2F3N5O2/c1-8(29)27-2-3-28-12(7-27)13(9-5-24-25-6-9)14-11(26-17(30)18(21,22)23)4-10(19)15(20)16(14)28/h4-6H,2-3,7H2,1H3,(H,24,25)(H,26,30)
InChIKeyOBVLYARSEHSHPN-UHFFFAOYSA-N
MW460.24 g/mol
LogP4.20
Rot. Bonds2

About N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide

N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide (PubChem CID 170426856) has the molecular formula C18H14Cl2F3N5O2 and a molecular weight of 460.24 g/mol. Its IUPAC name is N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide
PubChem CID170426856
Molecular FormulaC18H14Cl2F3N5O2
Molecular Weight460.24 g/mol
Exact Mass459.05
IUPAC NameN-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NC(=O)C(F)(F)F)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C18H14Cl2F3N5O2/c1-8(29)27-2-3-28-12(7-27)13(9-5-24-25-6-9)14-11(26-17(30)18(21,22)23)4-10(19)15(20)16(14)28/h4-6H,2-3,7H2,1H3,(H,24,25)(H,26,30)
InChIKeyOBVLYARSEHSHPN-UHFFFAOYSA-N
XLogP4.20
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
US20230391786, Example 274
CID 170426644
US20230391786, Example 273
CID 170426661
US20230391786, Example 170
CID 170426687
US20230391786, Example 276
CID 170426803
US20230391786, Example 123
CID 170426818
US20230391786, Example 272
CID 170426886
US20230391786, Example 225
CID 170426951
US20230391786, Example 251
CID 170427009
US20230391786, Example 275
CID 170427041
US20230391786, Example 122
CID 170427066
US20230391786, Example 186
CID 170427139

Frequently Asked Questions

What is the IUPAC name of N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide (CID 170426856) is N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide is CC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NC(=O)C(F)(F)F)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide?
The InChIKey is OBVLYARSEHSHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N5O2/c1-8(29)27-2-3-28-12(7-27)13(9-5-24-25-6-9)14-11(26-17(30)18(21,22)23)4-10(19)15(20)16(14)28/h4-6H,2-3,7H2,1H3,(H,24,25)(H,26,30).
What are the key properties of N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide?
N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide has a molecular weight of 460.24 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170426856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).