2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

C40H29FN4O2 — CID 153412858

IUPAC2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(Oc2ccccc2)cc(C)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C40H29FN4O2/c1-26-19-34(46-31-10-4-3-5-11-31)20-27(2)40(26)28-24-43-44(25-28)30-9-8-12-32(22-30)47-33-15-16-36-35-13-6-7-14-37(35)45(38(36)23-33)39-21-29(41)17-18-42-39/h3-25H,1-2H3
InChIKeySQMHFVDTUZQTSG-UHFFFAOYSA-N
MW616.70 g/mol
LogP10.37
Rot. Bonds7

About 2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153412858) has the molecular formula C40H29FN4O2 and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153412858
Molecular FormulaC40H29FN4O2
Molecular Weight616.70 g/mol
Exact Mass616.23
IUPAC Name2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(Oc2ccccc2)cc(C)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C40H29FN4O2/c1-26-19-34(46-31-10-4-3-5-11-31)20-27(2)40(26)28-24-43-44(25-28)30-9-8-12-32(22-30)47-33-15-16-36-35-13-6-7-14-37(35)45(38(36)23-33)39-21-29(41)17-18-42-39/h3-25H,1-2H3
InChIKeySQMHFVDTUZQTSG-UHFFFAOYSA-N
XLogP10.37
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10457677, Example 14
CID 122589424
US10457677, Example 24
CID 122589434
US10457677, Example 16
CID 122589436
6-(2-Fluoro-6-methoxyphenyl)-1-(6-pyrrolidin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridine
CID 162659515
US10954240, Example 42
CID 118930246
US10954240, Example 43
CID 118930247
6-Methoxy-1-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]indole
CID 121224994
US10457677, Example 50
CID 134325592
US10954240, Example 4
CID 118917359
US10954240, Example 24
CID 118930222
US10954240, Example 35
CID 118930223
US10954240, Example 37
CID 118930227

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153412858) is 2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is Cc1cc(Oc2ccccc2)cc(C)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is SQMHFVDTUZQTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29FN4O2/c1-26-19-34(46-31-10-4-3-5-11-31)20-27(2)40(26)28-24-43-44(25-28)30-9-8-12-32(22-30)47-33-15-16-36-35-13-6-7-14-37(35)45(38(36)23-33)39-21-29(41)17-18-42-39/h3-25H,1-2H3.
What are the key properties of 2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 616.70 g/mol, XLogP of 10.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-dimethyl-4-phenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153412858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).