2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole

C20H12F2N4OS — CID 71603410

IUPAC2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole
SMILESCc1sc(-c2ncco2)nc1-c1cnc2[nH]c(-c3c(F)cccc3F)cc2c1
InChIInChI=1S/C20H12F2N4OS/c1-10-17(26-20(28-10)19-23-5-6-27-19)12-7-11-8-15(25-18(11)24-9-12)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,24,25)
InChIKeyZHOMMPRMUNMKME-UHFFFAOYSA-N
MW394.41 g/mol
LogP5.60
Rot. Bonds3

About 2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole

2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole (PubChem CID 71603410) has the molecular formula C20H12F2N4OS and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole
PubChem CID71603410
Molecular FormulaC20H12F2N4OS
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Name2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole
SMILESCc1sc(-c2ncco2)nc1-c1cnc2[nH]c(-c3c(F)cccc3F)cc2c1
InChIInChI=1S/C20H12F2N4OS/c1-10-17(26-20(28-10)19-23-5-6-27-19)12-7-11-8-15(25-18(11)24-9-12)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,24,25)
InChIKeyZHOMMPRMUNMKME-UHFFFAOYSA-N
XLogP5.60
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole?
The IUPAC name of 2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole (CID 71603410) is 2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole.
What is the SMILES notation for 2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole?
The canonical SMILES for 2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole is Cc1sc(-c2ncco2)nc1-c1cnc2[nH]c(-c3c(F)cccc3F)cc2c1.
What is the InChIKey of 2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole?
The InChIKey is ZHOMMPRMUNMKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N4OS/c1-10-17(26-20(28-10)19-23-5-6-27-19)12-7-11-8-15(25-18(11)24-9-12)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,24,25).
What are the key properties of 2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole?
2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole has a molecular weight of 394.41 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methyl-1,3-thiazol-2-yl]-1,3-oxazole is sourced from PubChem (CID 71603410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).