(6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one

C31H25Cl2FN6O2 — CID 167696660

About (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one

(6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one (PubChem CID 167696660) has the molecular formula C31H25Cl2FN6O2 and a molecular weight of 603.49 g/mol. Its IUPAC name is (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
• PubChem CID: 167696660
• Molecular Formula: C31H25Cl2FN6O2
• Molecular Weight: 603.49 g/mol
• Exact Mass: 602.14
• IUPAC Name: (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
• SMILES: C[C@@H]1[C@@H](C2=NC(F)=C(c3ccc4c(c3)CCC(=O)C4)C2)n2c(nc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)[C@@H]1C
• InChI: InChI=1S/C31H25Cl2FN6O2/c1-15-16(2)31-36-24(23-11-20(32)6-8-26(23)39-14-27(33)37-38-39)13-28(42)40(31)29(15)25-12-22(30(34)35-25)19-4-3-18-10-21(41)7-5-17(18)9-19/h3-4,6,8-9,11,13-16,29H,5,7,10,12H2,1-2H3/t15-,16+,29-/m0/s1
• InChIKey: XTHTZUBPPSPYSY-AJXXGZDZSA-N
• XLogP: 6.33
• TPSA: 95.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.49
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?

The IUPAC name of (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one (CID 167696660) is (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.

What is the SMILES notation for (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?

The canonical SMILES for (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one is C[C@@H]1[C@@H](C2=NC(F)=C(c3ccc4c(c3)CCC(=O)C4)C2)n2c(nc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)[C@@H]1C.

What is the InChIKey of (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?

The InChIKey is XTHTZUBPPSPYSY-AJXXGZDZSA-N. The full InChI is InChI=1S/C31H25Cl2FN6O2/c1-15-16(2)31-36-24(23-11-20(32)6-8-26(23)39-14-27(33)37-38-39)13-28(42)40(31)29(15)25-12-22(30(34)35-25)19-4-3-18-10-21(41)7-5-17(18)9-19/h3-4,6,8-9,11,13-16,29H,5,7,10,12H2,1-2H3/t15-,16+,29-/m0/s1.

What are the key properties of (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?

(6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one has a molecular weight of 603.49 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,8R)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-[5-fluoro-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-7,8-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 167696660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).