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

C23H22Cl2F2N6O3 — CID 170426803

IUPACN-[6,7-dichloro-2-[2-(2-oxopiperidin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide
SMILESO=C1CC(CC(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(NC(=O)C(F)F)cc(Cl)c(Cl)c43)C2)CCN1
InChIInChI=1S/C23H22Cl2F2N6O3/c24-13-7-14(31-23(36)22(26)27)19-18(12-8-29-30-9-12)15-10-32(3-4-33(15)21(19)20(13)25)17(35)6-11-1-2-28-16(34)5-11/h7-9,11,22H,1-6,10H2,(H,28,34)(H,29,30)(H,31,36)
InChIKeyZJRHTQNPFXJBBY-UHFFFAOYSA-N
MW539.37 g/mol
LogP3.80
Rot. Bonds5

About N-[6,7-dichloro-2-[2-(2-oxopiperidin-4-yl)acetyl]-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-(2-oxopiperidin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide (PubChem CID 170426803) has the molecular formula C23H22Cl2F2N6O3 and a molecular weight of 539.37 g/mol. Its IUPAC name is N-[6,7-dichloro-2-[2-(2-oxopiperidin-4-yl)acetyl]-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-(2-oxopiperidin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide
PubChem CID170426803
Molecular FormulaC23H22Cl2F2N6O3
Molecular Weight539.37 g/mol
Exact Mass538.11
IUPAC NameN-[6,7-dichloro-2-[2-(2-oxopiperidin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide
SMILESO=C1CC(CC(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(NC(=O)C(F)F)cc(Cl)c(Cl)c43)C2)CCN1
InChIInChI=1S/C23H22Cl2F2N6O3/c24-13-7-14(31-23(36)22(26)27)19-18(12-8-29-30-9-12)15-10-32(3-4-33(15)21(19)20(13)25)17(35)6-11-1-2-28-16(34)5-11/h7-9,11,22H,1-6,10H2,(H,28,34)(H,29,30)(H,31,36)
InChIKeyZJRHTQNPFXJBBY-UHFFFAOYSA-N
XLogP3.80
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.37
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[6,7-dichloro-2-[2-(2-oxopiperidin-4-yl)acetyl]-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

US10618897, Example 31
CID 130301913
US10618897, Example 34
CID 130301962
US20230391786, Example 274
CID 170426644
US20230391786, Example 273
CID 170426661
US20230391786, Example 170
CID 170426687
US20230391786, Example 256
CID 170426856
US20230391786, Example 272
CID 170426886
US20230391786, Example 251
CID 170427009
US20230391786, Example 275
CID 170427041
US20230391786, Example 122
CID 170427066
US20230391786, Example 252
CID 170427166
US20230391786, Example 263
CID 170427235

Frequently Asked Questions

What is the IUPAC name of N-[6,7-dichloro-2-[2-(2-oxopiperidin-4-yl)acetyl]-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-(2-oxopiperidin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide (CID 170426803) is N-[6,7-dichloro-2-[2-(2-oxopiperidin-4-yl)acetyl]-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-(2-oxopiperidin-4-yl)acetyl]-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-(2-oxopiperidin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide is O=C1CC(CC(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(NC(=O)C(F)F)cc(Cl)c(Cl)c43)C2)CCN1.
What is the InChIKey of N-[6,7-dichloro-2-[2-(2-oxopiperidin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide?
The InChIKey is ZJRHTQNPFXJBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N6O3/c24-13-7-14(31-23(36)22(26)27)19-18(12-8-29-30-9-12)15-10-32(3-4-33(15)21(19)20(13)25)17(35)6-11-1-2-28-16(34)5-11/h7-9,11,22H,1-6,10H2,(H,28,34)(H,29,30)(H,31,36).
What are the key properties of N-[6,7-dichloro-2-[2-(2-oxopiperidin-4-yl)acetyl]-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-(2-oxopiperidin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide has a molecular weight of 539.37 g/mol, XLogP of 3.80, 5 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-(2-oxopiperidin-4-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 170426803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).