4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid

About 4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid

4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid (PubChem CID 118105934) has the molecular formula C26H20Cl2N8O4 and a molecular weight of 579.40 g/mol. Its IUPAC name is 4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid.

Molecular Properties

Compound Name	4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid
PubChem CID	118105934
Molecular Formula	C26H20Cl2N8O4
Molecular Weight	579.40 g/mol
Exact Mass	578.10
IUPAC Name	4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid
SMILES	NC(=O)c1ccc(-c2cnc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]2)cc1.O=CO
InChI	InChI=1S/C25H18Cl2N8O2.CH2O2/c26-15-5-6-19(34-12-21(27)32-33-34)16(9-15)17-10-23(36)35-20(7-8-22(35)30-17)25-29-11-18(31-25)13-1-3-14(4-2-13)24(28)37;2-1-3/h1-6,9-12,20H,7-8H2,(H2,28,37)(H,29,31);1H,(H,2,3)/t20-;/m0./s1
InChIKey	YXSHZVGOWXDXSP-BDQAORGHSA-N
XLogP	3.52
TPSA	174.67 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.40
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid?

The IUPAC name of 4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid (CID 118105934) is 4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid.

What is the SMILES notation for 4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid?

The canonical SMILES for 4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid is NC(=O)c1ccc(-c2cnc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]2)cc1.O=CO.

What is the InChIKey of 4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid?

The InChIKey is YXSHZVGOWXDXSP-BDQAORGHSA-N. The full InChI is InChI=1S/C25H18Cl2N8O2.CH2O2/c26-15-5-6-19(34-12-21(27)32-33-34)16(9-15)17-10-23(36)35-20(7-8-22(35)30-17)25-29-11-18(31-25)13-1-3-14(4-2-13)24(28)37;2-1-3/h1-6,9-12,20H,7-8H2,(H2,28,37)(H,29,31);1H,(H,2,3)/t20-;/m0./s1.

What are the key properties of 4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid?

4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid has a molecular weight of 579.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid is sourced from PubChem (CID 118105934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).