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

C18H15Cl2F2N5O3 — CID 170426886

IUPACN-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide
SMILESO=C(Nc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)CO)C1)C(F)F
InChIInChI=1S/C18H15Cl2F2N5O3/c19-9-3-10(25-18(30)17(21)22)14-13(8-4-23-24-5-8)11-6-26(12(29)7-28)1-2-27(11)16(14)15(9)20/h3-5,17,28H,1-2,6-7H2,(H,23,24)(H,25,30)
InChIKeyQNOXGVVHRDLWID-UHFFFAOYSA-N
MW458.25 g/mol
LogP2.88
Rot. Bonds4

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

N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide (PubChem CID 170426886) has the molecular formula C18H15Cl2F2N5O3 and a molecular weight of 458.25 g/mol. Its IUPAC name is N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide
PubChem CID170426886
Molecular FormulaC18H15Cl2F2N5O3
Molecular Weight458.25 g/mol
Exact Mass457.05
IUPAC NameN-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide
SMILESO=C(Nc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)CO)C1)C(F)F
InChIInChI=1S/C18H15Cl2F2N5O3/c19-9-3-10(25-18(30)17(21)22)14-13(8-4-23-24-5-8)11-6-26(12(29)7-28)1-2-27(11)16(14)15(9)20/h3-5,17,28H,1-2,6-7H2,(H,23,24)(H,25,30)
InChIKeyQNOXGVVHRDLWID-UHFFFAOYSA-N
XLogP2.88
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.25
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide 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
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
US20230391786, Example 274
CID 170426644
US20230391786, Example 273
CID 170426661
US20230391786, Example 170
CID 170426687
US20230391786, Example 276
CID 170426803
US20230391786, Example 256
CID 170426856
US20230391786, Example 225
CID 170426951
US20230391786, Example 251
CID 170427009
US20230391786, Example 275
CID 170427041
US20230391786, Example 122
CID 170427066

Frequently Asked Questions

What is the IUPAC name of N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide (CID 170426886) is N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide is O=C(Nc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)CO)C1)C(F)F.
What is the InChIKey of N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide?
The InChIKey is QNOXGVVHRDLWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F2N5O3/c19-9-3-10(25-18(30)17(21)22)14-13(8-4-23-24-5-8)11-6-26(12(29)7-28)1-2-27(11)16(14)15(9)20/h3-5,17,28H,1-2,6-7H2,(H,23,24)(H,25,30).
What are the key properties of N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide?
N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide has a molecular weight of 458.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,7-dichloro-2-(2-hydroxyacetyl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 170426886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).