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

C40H41FN4O — CID 153415973

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

2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153415973) has the molecular formula C40H41FN4O and a molecular weight of 612.79 g/mol. Its IUPAC name is 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
• PubChem CID: 153415973
• Molecular Formula: C40H41FN4O
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.33
• IUPAC Name: 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
• SMILES: CCCc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c(CCC)c1C1C(C)=CCC[C@@H]1C
• InChI: InChI=1S/C40H41FN4O/c1-5-11-34-40(39-26(3)13-9-14-27(39)4)36(12-6-2)45(43-34)29-15-10-16-30(24-29)46-31-19-20-33-32-17-7-8-18-35(32)44(37(33)25-31)38-23-28(41)21-22-42-38/h7-8,10,13,15-25,27,39H,5-6,9,11-12,14H2,1-4H3/t27-,39?/m0/s1
• InChIKey: UTLZQNROPFYBIH-AMMNVMIRSA-N
• XLogP: 10.66
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153415973) is 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is CCCc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c(CCC)c1C1C(C)=CCC[C@@H]1C.

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

The InChIKey is UTLZQNROPFYBIH-AMMNVMIRSA-N. The full InChI is InChI=1S/C40H41FN4O/c1-5-11-34-40(39-26(3)13-9-14-27(39)4)36(12-6-2)45(43-34)29-15-10-16-30(24-29)46-31-19-20-33-32-17-7-8-18-35(32)44(37(33)25-31)38-23-28(41)21-22-42-38/h7-8,10,13,15-25,27,39H,5-6,9,11-12,14H2,1-4H3/t27-,39?/m0/s1.

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

2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 612.79 g/mol, XLogP of 10.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153415973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).