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

C21H16F2N6O — CID 136613749

IUPAC4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESCc1[nH]c2ncc(CCn3cncn3)cc2c1-c1oncc1-c1cccc(F)c1F
InChIInChI=1S/C21H16F2N6O/c1-12-18(20-16(9-27-30-20)14-3-2-4-17(22)19(14)23)15-7-13(8-25-21(15)28-12)5-6-29-11-24-10-26-29/h2-4,7-11H,5-6H2,1H3,(H,25,28)
InChIKeyBEOQRPISABSABP-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.31
Rot. Bonds5

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

4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (PubChem CID 136613749) has the molecular formula C21H16F2N6O and a molecular weight of 406.40 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
PubChem CID136613749
Molecular FormulaC21H16F2N6O
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESCc1[nH]c2ncc(CCn3cncn3)cc2c1-c1oncc1-c1cccc(F)c1F
InChIInChI=1S/C21H16F2N6O/c1-12-18(20-16(9-27-30-20)14-3-2-4-17(22)19(14)23)15-7-13(8-25-21(15)28-12)5-6-29-11-24-10-26-29/h2-4,7-11H,5-6H2,1H3,(H,25,28)
InChIKeyBEOQRPISABSABP-UHFFFAOYSA-N
XLogP4.31
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The IUPAC name of 4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (CID 136613749) is 4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.
What is the SMILES notation for 4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The canonical SMILES for 4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is Cc1[nH]c2ncc(CCn3cncn3)cc2c1-c1oncc1-c1cccc(F)c1F.
What is the InChIKey of 4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The InChIKey is BEOQRPISABSABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O/c1-12-18(20-16(9-27-30-20)14-3-2-4-17(22)19(14)23)15-7-13(8-25-21(15)28-12)5-6-29-11-24-10-26-29/h2-4,7-11H,5-6H2,1H3,(H,25,28).
What are the key properties of 4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole has a molecular weight of 406.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-5-[2-methyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is sourced from PubChem (CID 136613749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).