2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

C37H35FN4OS — CID 161339471

About 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 161339471) has the molecular formula C37H35FN4OS and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
• PubChem CID: 161339471
• Molecular Formula: C37H35FN4OS
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.25
• IUPAC Name: 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
• SMILES: CSC1C=C(C)[C@@H](c2c(C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(F)ccn6)c5c4)c3)c2C)[C@@H](C)C1
• InChI: InChI=1S/C37H35FN4OS/c1-22-17-30(44-5)18-23(2)36(22)37-24(3)40-42(25(37)4)27-9-8-10-28(20-27)43-29-13-14-32-31-11-6-7-12-33(31)41(34(32)21-29)35-19-26(38)15-16-39-35/h6-17,19-21,23,30,36H,18H2,1-5H3/t23-,30?,36+/m0/s1
• InChIKey: LLXUUNWFEGVVKJ-ZEATYEEESA-N
• XLogP: 9.71
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	9.71
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 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 161339471) is 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is CSC1C=C(C)[C@@H](c2c(C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(F)ccn6)c5c4)c3)c2C)[C@@H](C)C1.

What is the InChIKey of 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?

The InChIKey is LLXUUNWFEGVVKJ-ZEATYEEESA-N. The full InChI is InChI=1S/C37H35FN4OS/c1-22-17-30(44-5)18-23(2)36(22)37-24(3)40-42(25(37)4)27-9-8-10-28(20-27)43-29-13-14-32-31-11-6-7-12-33(31)41(34(32)21-29)35-19-26(38)15-16-39-35/h6-17,19-21,23,30,36H,18H2,1-5H3/t23-,30?,36+/m0/s1.

What are the key properties of 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?

2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 602.78 g/mol, XLogP of 9.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1S,6S)-2,6-dimethyl-4-methylsulfanylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 161339471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).