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

C21H19Cl2F2N5O4 — CID 170426661

IUPACN-[6,7-dichloro-2-[(2S)-1,4-dioxane-2-carbonyl]-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)[C@@H]2COCCO2)C1)C(F)F
InChIInChI=1S/C21H19Cl2F2N5O4/c22-11-5-12(28-20(31)19(24)25)16-15(10-6-26-27-7-10)13-8-29(1-2-30(13)18(16)17(11)23)21(32)14-9-33-3-4-34-14/h5-7,14,19H,1-4,8-9H2,(H,26,27)(H,28,31)/t14-/m0/s1
InChIKeyWHMFGVQOFLRMGE-AWEZNQCLSA-N
MW514.32 g/mol
LogP3.30
Rot. Bonds4

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

N-[6,7-dichloro-2-[(2S)-1,4-dioxane-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide (PubChem CID 170426661) has the molecular formula C21H19Cl2F2N5O4 and a molecular weight of 514.32 g/mol. Its IUPAC name is N-[6,7-dichloro-2-[(2S)-1,4-dioxane-2-carbonyl]-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-[(2S)-1,4-dioxane-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide
PubChem CID170426661
Molecular FormulaC21H19Cl2F2N5O4
Molecular Weight514.32 g/mol
Exact Mass513.08
IUPAC NameN-[6,7-dichloro-2-[(2S)-1,4-dioxane-2-carbonyl]-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)[C@@H]2COCCO2)C1)C(F)F
InChIInChI=1S/C21H19Cl2F2N5O4/c22-11-5-12(28-20(31)19(24)25)16-15(10-6-26-27-7-10)13-8-29(1-2-30(13)18(16)17(11)23)21(32)14-9-33-3-4-34-14/h5-7,14,19H,1-4,8-9H2,(H,26,27)(H,28,31)/t14-/m0/s1
InChIKeyWHMFGVQOFLRMGE-AWEZNQCLSA-N
XLogP3.30
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6,7-dichloro-2-[(2S)-1,4-dioxane-2-carbonyl]-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

US20230391786, Example 274
CID 170426644
US20230391786, Example 276
CID 170426803
US20230391786, Example 256
CID 170426856
US20230391786, Example 272
CID 170426886
US20230391786, Example 275
CID 170427041
US20230391786, Example 252
CID 170427166
US20230391786, Example 263
CID 170427235
US20230391786, Example 169
CID 170427659
US20230391786, Example 180
CID 170426516
US20230391786, Example 81
CID 170426632
US20230391786, Example 148
CID 170426654
US20230391786, Example 221
CID 170426690

Frequently Asked Questions

What is the IUPAC name of N-[6,7-dichloro-2-[(2S)-1,4-dioxane-2-carbonyl]-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-[(2S)-1,4-dioxane-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide (CID 170426661) is N-[6,7-dichloro-2-[(2S)-1,4-dioxane-2-carbonyl]-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-[(2S)-1,4-dioxane-2-carbonyl]-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-[(2S)-1,4-dioxane-2-carbonyl]-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)[C@@H]2COCCO2)C1)C(F)F.
What is the InChIKey of N-[6,7-dichloro-2-[(2S)-1,4-dioxane-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide?
The InChIKey is WHMFGVQOFLRMGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19Cl2F2N5O4/c22-11-5-12(28-20(31)19(24)25)16-15(10-6-26-27-7-10)13-8-29(1-2-30(13)18(16)17(11)23)21(32)14-9-33-3-4-34-14/h5-7,14,19H,1-4,8-9H2,(H,26,27)(H,28,31)/t14-/m0/s1.
What are the key properties of N-[6,7-dichloro-2-[(2S)-1,4-dioxane-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide?
N-[6,7-dichloro-2-[(2S)-1,4-dioxane-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide has a molecular weight of 514.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,7-dichloro-2-[(2S)-1,4-dioxane-2-carbonyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 170426661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).