9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C31H22Cl2F2N6O — CID 167635508

About 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167635508) has the molecular formula C31H22Cl2F2N6O and a molecular weight of 603.46 g/mol. Its IUPAC name is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

• Compound Name: 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• PubChem CID: 167635508
• Molecular Formula: C31H22Cl2F2N6O
• Molecular Weight: 603.46 g/mol
• Exact Mass: 602.12
• IUPAC Name: 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• SMILES: C=C1CCc2c(ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)c2F)C1
• InChI: InChI=1S/C31H22Cl2F2N6O/c1-14-2-5-17-15(8-14)3-6-18(28(17)34)20-11-24(36-30(20)35)29-19-10-21(19)31-37-23(12-27(42)41(29)31)22-9-16(32)4-7-25(22)40-13-26(33)38-39-40/h3-4,6-7,9,12-13,19,21,29H,1-2,5,8,10-11H2
• InChIKey: UWFPCUFCHXRCAY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.46
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167635508) is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

What is the SMILES notation for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The canonical SMILES for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is C=C1CCc2c(ccc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)c2F)C1.

What is the InChIKey of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The InChIKey is UWFPCUFCHXRCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2F2N6O/c1-14-2-5-17-15(8-14)3-6-18(28(17)34)20-11-24(36-30(20)35)29-19-10-21(19)31-37-23(12-27(42)41(29)31)22-9-16(32)4-7-25(22)40-13-26(33)38-39-40/h3-4,6-7,9,12-13,19,21,29H,1-2,5,8,10-11H2.

What are the key properties of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 603.46 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(1-fluoro-6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167635508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).