4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole

C23H16F2N4S — CID 71580296

IUPAC4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole
SMILESCCc1sc(-c2cccnc2)nc1-c1cnc2[nH]c(-c3c(F)cccc3F)cc2c1
InChIInChI=1S/C23H16F2N4S/c1-2-19-21(29-23(30-19)13-5-4-8-26-11-13)15-9-14-10-18(28-22(14)27-12-15)20-16(24)6-3-7-17(20)25/h3-12H,2H2,1H3,(H,27,28)
InChIKeyARFYGNXYRNKNDW-UHFFFAOYSA-N
MW418.47 g/mol
LogP6.26
Rot. Bonds4

About 4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole

4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole (PubChem CID 71580296) has the molecular formula C23H16F2N4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole
PubChem CID71580296
Molecular FormulaC23H16F2N4S
Molecular Weight418.47 g/mol
Exact Mass418.11
IUPAC Name4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole
SMILESCCc1sc(-c2cccnc2)nc1-c1cnc2[nH]c(-c3c(F)cccc3F)cc2c1
InChIInChI=1S/C23H16F2N4S/c1-2-19-21(29-23(30-19)13-5-4-8-26-11-13)15-9-14-10-18(28-22(14)27-12-15)20-16(24)6-3-7-17(20)25/h3-12H,2H2,1H3,(H,27,28)
InChIKeyARFYGNXYRNKNDW-UHFFFAOYSA-N
XLogP6.26
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole (CID 71580296) is 4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole is CCc1sc(-c2cccnc2)nc1-c1cnc2[nH]c(-c3c(F)cccc3F)cc2c1.
What is the InChIKey of 4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole?
The InChIKey is ARFYGNXYRNKNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4S/c1-2-19-21(29-23(30-19)13-5-4-8-26-11-13)15-9-14-10-18(28-22(14)27-12-15)20-16(24)6-3-7-17(20)25/h3-12H,2H2,1H3,(H,27,28).
What are the key properties of 4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole?
4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole has a molecular weight of 418.47 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethyl-2-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 71580296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).