2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C36H31F3N4O — CID 153417384

About 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153417384) has the molecular formula C36H31F3N4O and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153417384
• Molecular Formula: C36H31F3N4O
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(C3C(F)=C[C@H](F)C[C@@H]3F)c2C)c1
• InChI: InChI=1S/C36H31F3N4O/c1-20-11-12-40-34(15-20)42-32-8-6-5-7-28(32)29-10-9-26(19-33(29)42)44-27-14-21(2)13-25(18-27)43-23(4)35(22(3)41-43)36-30(38)16-24(37)17-31(36)39/h5-16,18-19,24,31,36H,17H2,1-4H3/t24-,31-,36?/m0/s1
• InChIKey: GAPKAQSFHWCHAZ-FAMKNCSUSA-N
• XLogP: 9.41
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153417384) is 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(C3C(F)=C[C@H](F)C[C@@H]3F)c2C)c1.

What is the InChIKey of 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is GAPKAQSFHWCHAZ-FAMKNCSUSA-N. The full InChI is InChI=1S/C36H31F3N4O/c1-20-11-12-40-34(15-20)42-32-8-6-5-7-28(32)29-10-9-26(19-33(29)42)44-27-14-21(2)13-25(18-27)43-23(4)35(22(3)41-43)36-30(38)16-24(37)17-31(36)39/h5-16,18-19,24,31,36H,17H2,1-4H3/t24-,31-,36?/m0/s1.

What are the key properties of 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 592.67 g/mol, XLogP of 9.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trifluorocyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).