9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole

C37H31FN4OS2 — CID 153412870

About 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole

9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole (PubChem CID 153412870) has the molecular formula C37H31FN4OS2 and a molecular weight of 630.81 g/mol. Its IUPAC name is 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole
• PubChem CID: 153412870
• Molecular Formula: C37H31FN4OS2
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.19
• IUPAC Name: 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole
• SMILES: CSc1c(C)c(C)c(C)c(SC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1
• InChI: InChI=1S/C37H31FN4OS2/c1-22-23(2)36(44-4)35(37(45-5)24(22)3)25-20-40-41(21-25)27-9-8-10-28(18-27)43-29-13-14-31-30-11-6-7-12-32(30)42(33(31)19-29)34-17-26(38)15-16-39-34/h6-21H,1-5H3
• InChIKey: HAZBRCRFKVKIGC-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 44.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole (CID 153412870) is 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole is CSc1c(C)c(C)c(C)c(SC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(F)ccn5)c4c3)c2)c1.

What is the InChIKey of 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

The InChIKey is HAZBRCRFKVKIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN4OS2/c1-22-23(2)36(44-4)35(37(45-5)24(22)3)25-20-40-41(21-25)27-9-8-10-28(18-27)43-29-13-14-31-30-11-6-7-12-32(30)42(33(31)19-29)34-17-26(38)15-16-39-34/h6-21H,1-5H3.

What are the key properties of 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole has a molecular weight of 630.81 g/mol, XLogP of 10.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 153412870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).