4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid

About 4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid

4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid (PubChem CID 159459126) has the molecular formula C24H16Cl2N8O3 and a molecular weight of 535.35 g/mol. Its IUPAC name is 4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name	4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid
PubChem CID	159459126
Molecular Formula	C24H16Cl2N8O3
Molecular Weight	535.35 g/mol
Exact Mass	534.07
IUPAC Name	4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid
SMILES	O=C(O)c1cc(C2=C(Cl)N=C([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)ccn1
InChI	InChI=1S/C24H16Cl2N8O3/c25-13-1-2-19(33-11-28-31-32-33)15(8-13)16-10-22(35)34-20(3-4-21(34)29-16)17-9-14(23(26)30-17)12-5-6-27-18(7-12)24(36)37/h1-2,5-8,10-11,20H,3-4,9H2,(H,36,37)/t20-/m0/s1
InChIKey	LUIZCPVAJSEZSK-FQEVSTJZSA-N
XLogP	3.57
TPSA	141.04 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.35
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid (CID 159459126) is 4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(C2=C(Cl)N=C([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)ccn1.

What is the InChIKey of 4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is LUIZCPVAJSEZSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H16Cl2N8O3/c25-13-1-2-19(33-11-28-31-32-33)15(8-13)16-10-22(35)34-20(3-4-21(34)29-16)17-9-14(23(26)30-17)12-5-6-27-18(7-12)24(36)37/h1-2,5-8,10-11,20H,3-4,9H2,(H,36,37)/t20-/m0/s1.

What are the key properties of 4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid?

4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 535.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 159459126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).