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

C32H23ClF4N6O — CID 167542864

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

9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167542864) has the molecular formula C32H23ClF4N6O and a molecular weight of 619.02 g/mol. Its IUPAC name is 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-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-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• PubChem CID: 167542864
• Molecular Formula: C32H23ClF4N6O
• Molecular Weight: 619.02 g/mol
• Exact Mass: 618.16
• IUPAC Name: 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• SMILES: C=C1CCc2cc(C3=NC(F)=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc2C1
• InChI: InChI=1S/C32H23ClF4N6O/c1-15-2-3-17-9-18(5-4-16(17)8-15)24-12-23(30(34)38-24)29-20-11-21(20)31-39-25(13-28(44)43(29)31)22-10-19(33)6-7-26(22)42-14-27(40-41-42)32(35,36)37/h4-7,9-10,13-14,20-21,29H,1-3,8,11-12H2
• InChIKey: FEQCMNAUBXUIRH-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.02
LogP ≤ 5	6.94
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-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-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-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167542864) is 9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-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-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-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-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is C=C1CCc2cc(C3=NC(F)=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc2C1.

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

The InChIKey is FEQCMNAUBXUIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClF4N6O/c1-15-2-3-17-9-18(5-4-16(17)8-15)24-12-23(30(34)38-24)29-20-11-21(20)31-39-25(13-28(44)43(29)31)22-10-19(33)6-7-26(22)42-14-27(40-41-42)32(35,36)37/h4-7,9-10,13-14,20-21,29H,1-3,8,11-12H2.

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

9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 619.02 g/mol, XLogP of 6.94, 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-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167542864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).