2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

C34H25FN4OS2 — CID 153414725

IUPAC2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCSc1cccc(SC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C34H25FN4OS2/c1-41-31-11-6-12-32(42-2)34(31)22-20-37-38(21-22)24-7-5-8-25(18-24)40-26-13-14-28-27-9-3-4-10-29(27)39(30(28)19-26)33-17-23(35)15-16-36-33/h3-21H,1-2H3
InChIKeyITYUHYCZAGMDHZ-UHFFFAOYSA-N
MW588.73 g/mol
LogP9.41
Rot. Bonds7

About 2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole

2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (PubChem CID 153414725) has the molecular formula C34H25FN4OS2 and a molecular weight of 588.73 g/mol. Its IUPAC name is 2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
PubChem CID153414725
Molecular FormulaC34H25FN4OS2
Molecular Weight588.73 g/mol
Exact Mass588.15
IUPAC Name2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
SMILESCSc1cccc(SC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
InChIInChI=1S/C34H25FN4OS2/c1-41-31-11-6-12-32(42-2)34(31)22-20-37-38(21-22)24-7-5-8-25(18-24)40-26-13-14-28-27-9-3-4-10-29(27)39(30(28)19-26)33-17-23(35)15-16-36-33/h3-21H,1-2H3
InChIKeyITYUHYCZAGMDHZ-UHFFFAOYSA-N
XLogP9.41
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole (CID 153414725) is 2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is CSc1cccc(SC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
The InChIKey is ITYUHYCZAGMDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN4OS2/c1-41-31-11-6-12-32(42-2)34(31)22-20-37-38(21-22)24-7-5-8-25(18-24)40-26-13-14-28-27-9-3-4-10-29(27)39(30(28)19-26)33-17-23(35)15-16-36-33/h3-21H,1-2H3.
What are the key properties of 2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole?
2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole has a molecular weight of 588.73 g/mol, XLogP of 9.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole is sourced from PubChem (CID 153414725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).