4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide

C22H22Cl2F2N6O3 — CID 170427041

IUPAC4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)CCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NC(=O)C(F)F)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C22H22Cl2F2N6O3/c1-30(2)15(33)3-4-16(34)31-5-6-32-14(10-31)17(11-8-27-28-9-11)18-13(29-22(35)21(25)26)7-12(23)19(24)20(18)32/h7-9,21H,3-6,10H2,1-2H3,(H,27,28)(H,29,35)
InChIKeyIICVFJZMOKUZNR-UHFFFAOYSA-N
MW527.36 g/mol
LogP3.75
Rot. Bonds6

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

4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 170427041) has the molecular formula C22H22Cl2F2N6O3 and a molecular weight of 527.36 g/mol. Its IUPAC name is 4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide
PubChem CID170427041
Molecular FormulaC22H22Cl2F2N6O3
Molecular Weight527.36 g/mol
Exact Mass526.11
IUPAC Name4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)CCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NC(=O)C(F)F)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C22H22Cl2F2N6O3/c1-30(2)15(33)3-4-16(34)31-5-6-32-14(10-31)17(11-8-27-28-9-11)18-13(29-22(35)21(25)26)7-12(23)19(24)20(18)32/h7-9,21H,3-6,10H2,1-2H3,(H,27,28)(H,29,35)
InChIKeyIICVFJZMOKUZNR-UHFFFAOYSA-N
XLogP3.75
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.36
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of 4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide (CID 170427041) is 4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for 4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for 4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)CCC(=O)N1CCn2c(c(-c3cn[nH]c3)c3c(NC(=O)C(F)F)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of 4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide?
The InChIKey is IICVFJZMOKUZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F2N6O3/c1-30(2)15(33)3-4-16(34)31-5-6-32-14(10-31)17(11-8-27-28-9-11)18-13(29-22(35)21(25)26)7-12(23)19(24)20(18)32/h7-9,21H,3-6,10H2,1-2H3,(H,27,28)(H,29,35).
What are the key properties of 4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide?
4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 527.36 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 170427041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).