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

C35H26F2N4O — CID 153412854

IUPAC2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(CF)cc(C)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C35H26F2N4O/c1-22-14-24(19-36)15-23(2)35(22)25-20-39-40(21-25)27-6-5-7-28(17-27)42-29-10-11-31-30-8-3-4-9-32(30)41(33(31)18-29)34-16-26(37)12-13-38-34/h3-18,20-21H,19H2,1-2H3
InChIKeyOOJSHDKEEVROKD-UHFFFAOYSA-N
MW556.62 g/mol
LogP9.05
Rot. Bonds6

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

2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153412854) has the molecular formula C35H26F2N4O and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153412854
Molecular FormulaC35H26F2N4O
Molecular Weight556.62 g/mol
Exact Mass556.21
IUPAC Name2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCc1cc(CF)cc(C)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C35H26F2N4O/c1-22-14-24(19-36)15-23(2)35(22)25-20-39-40(21-25)27-6-5-7-28(17-27)42-29-10-11-31-30-8-3-4-9-32(30)41(33(31)18-29)34-16-26(37)12-13-38-34/h3-18,20-21H,19H2,1-2H3
InChIKeyOOJSHDKEEVROKD-UHFFFAOYSA-N
XLogP9.05
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
US11247990, Example 384
CID 138715017
US10266548, Example 35-1
CID 71554405
US10954240, Example 23
CID 118930221
US10954240, Example 24
CID 118930222
US10954240, Example 35
CID 118930223
US10954240, Example 37
CID 118930227
US10954240, Example 34
CID 118930235
US10954240, Example 38
CID 118930239

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153412854) is 2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is Cc1cc(CF)cc(C)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is OOJSHDKEEVROKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F2N4O/c1-22-14-24(19-36)15-23(2)35(22)25-20-39-40(21-25)27-6-5-7-28(17-27)42-29-10-11-31-30-8-3-4-9-32(30)41(33(31)18-29)34-16-26(37)12-13-38-34/h3-18,20-21H,19H2,1-2H3.
What are the key properties of 2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 556.62 g/mol, XLogP of 9.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(fluoromethyl)-2,6-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153412854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).