N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide

C20H16Cl2F3N5O3 — CID 160925210

IUPACN-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide
SMILESCOCCNc1cccc(C(=O)NC2(C(F)(F)F)C(=O)Cc3nc4cc(Cl)c(Cl)cc4n32)n1
InChIInChI=1S/C20H16Cl2F3N5O3/c1-33-6-5-26-16-4-2-3-12(27-16)18(32)29-19(20(23,24)25)15(31)9-17-28-13-7-10(21)11(22)8-14(13)30(17)19/h2-4,7-8H,5-6,9H2,1H3,(H,26,27)(H,29,32)
InChIKeySSNWESVWEBEWCA-UHFFFAOYSA-N
MW502.28 g/mol
LogP3.57
Rot. Bonds6

About N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide

N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide (PubChem CID 160925210) has the molecular formula C20H16Cl2F3N5O3 and a molecular weight of 502.28 g/mol. Its IUPAC name is N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide
PubChem CID160925210
Molecular FormulaC20H16Cl2F3N5O3
Molecular Weight502.28 g/mol
Exact Mass501.06
IUPAC NameN-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide
SMILESCOCCNc1cccc(C(=O)NC2(C(F)(F)F)C(=O)Cc3nc4cc(Cl)c(Cl)cc4n32)n1
InChIInChI=1S/C20H16Cl2F3N5O3/c1-33-6-5-26-16-4-2-3-12(27-16)18(32)29-19(20(23,24)25)15(31)9-17-28-13-7-10(21)11(22)8-14(13)30(17)19/h2-4,7-8H,5-6,9H2,1H3,(H,26,27)(H,29,32)
InChIKeySSNWESVWEBEWCA-UHFFFAOYSA-N
XLogP3.57
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.28
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide?
The IUPAC name of N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide (CID 160925210) is N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide.
What is the SMILES notation for N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide?
The canonical SMILES for N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide is COCCNc1cccc(C(=O)NC2(C(F)(F)F)C(=O)Cc3nc4cc(Cl)c(Cl)cc4n32)n1.
What is the InChIKey of N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide?
The InChIKey is SSNWESVWEBEWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N5O3/c1-33-6-5-26-16-4-2-3-12(27-16)18(32)29-19(20(23,24)25)15(31)9-17-28-13-7-10(21)11(22)8-14(13)30(17)19/h2-4,7-8H,5-6,9H2,1H3,(H,26,27)(H,29,32).
What are the key properties of N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide?
N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide has a molecular weight of 502.28 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide is sourced from PubChem (CID 160925210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).