2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide

C24H19ClF2N6O3 — CID 146507911

IUPAC2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide
SMILESCC(=O)N1CCn2c(nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c32)C1
InChIInChI=1S/C24H19ClF2N6O3/c1-14(34)32-6-7-33-21(12-32)31-20-9-15(8-19(22(20)33)16-10-28-13-29-11-16)23(35)30-17-2-4-18(5-3-17)36-24(25,26)27/h2-5,8-11,13H,6-7,12H2,1H3,(H,30,35)
InChIKeyGOZKWBOJWKKTDC-UHFFFAOYSA-N
MW512.90 g/mol
LogP4.28
Rot. Bonds5

About 2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide

2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide (PubChem CID 146507911) has the molecular formula C24H19ClF2N6O3 and a molecular weight of 512.90 g/mol. Its IUPAC name is 2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide
PubChem CID146507911
Molecular FormulaC24H19ClF2N6O3
Molecular Weight512.90 g/mol
Exact Mass512.12
IUPAC Name2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide
SMILESCC(=O)N1CCn2c(nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c32)C1
InChIInChI=1S/C24H19ClF2N6O3/c1-14(34)32-6-7-33-21(12-32)31-20-9-15(8-19(22(20)33)16-10-28-13-29-11-16)23(35)30-17-2-4-18(5-3-17)36-24(25,26)27/h2-5,8-11,13H,6-7,12H2,1H3,(H,30,35)
InChIKeyGOZKWBOJWKKTDC-UHFFFAOYSA-N
XLogP4.28
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.90
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide?
The IUPAC name of 2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide (CID 146507911) is 2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide.
What is the SMILES notation for 2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide?
The canonical SMILES for 2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide is CC(=O)N1CCn2c(nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c32)C1.
What is the InChIKey of 2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide?
The InChIKey is GOZKWBOJWKKTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N6O3/c1-14(34)32-6-7-33-21(12-32)31-20-9-15(8-19(22(20)33)16-10-28-13-29-11-16)23(35)30-17-2-4-18(5-3-17)36-24(25,26)27/h2-5,8-11,13H,6-7,12H2,1H3,(H,30,35).
What are the key properties of 2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide?
2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide has a molecular weight of 512.90 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146507911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).