(4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine

C39H40FN5O — CID 158838189

About (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine

(4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine (PubChem CID 158838189) has the molecular formula C39H40FN5O and a molecular weight of 613.78 g/mol. Its IUPAC name is (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine.

Molecular Properties

• Compound Name: (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine
• PubChem CID: 158838189
• Molecular Formula: C39H40FN5O
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.32
• IUPAC Name: (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine
• SMILES: CC1=CC(N(C)C)C[C@H](C)[C@@H]1c1c(C)nn(-c2cc(C)cc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1C
• InChI: InChI=1S/C39H40FN5O/c1-23-16-30(45-27(5)39(26(4)42-45)38-24(2)18-29(43(6)7)19-25(38)3)21-32(17-23)46-31-12-13-34-33-10-8-9-11-35(33)44(36(34)22-31)37-20-28(40)14-15-41-37/h8-18,20-22,25,29,38H,19H2,1-7H3/t25-,29?,38+/m0/s1
• InChIKey: FWGZUFUEBBANKN-BDOPKZDMSA-N
• XLogP: 9.22
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine?

The IUPAC name of (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine (CID 158838189) is (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine.

What is the SMILES notation for (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine?

The canonical SMILES for (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine is CC1=CC(N(C)C)C[C@H](C)[C@@H]1c1c(C)nn(-c2cc(C)cc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1C.

What is the InChIKey of (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine?

The InChIKey is FWGZUFUEBBANKN-BDOPKZDMSA-N. The full InChI is InChI=1S/C39H40FN5O/c1-23-16-30(45-27(5)39(26(4)42-45)38-24(2)18-29(43(6)7)19-25(38)3)21-32(17-23)46-31-12-13-34-33-10-8-9-11-35(33)44(36(34)22-31)37-20-28(40)14-15-41-37/h8-18,20-22,25,29,38H,19H2,1-7H3/t25-,29?,38+/m0/s1.

What are the key properties of (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine?

(4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine has a molecular weight of 613.78 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[1-[3-[9-(4-fluoro-2-pyridinyl)carbazol-2-yl]oxy-5-methylphenyl]-3,5-dimethylpyrazol-4-yl]-N,N,3,5-tetramethylcyclohex-2-en-1-amine is sourced from PubChem (CID 158838189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).