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

C28H25F2N5O — CID 135495191

IUPAC4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5oncc5-c5cccc(F)c5F)c4c3)cc2)CC1
InChIInChI=1S/C28H25F2N5O/c1-34-9-11-35(12-10-34)17-18-5-7-19(8-6-18)20-13-22-23(15-32-28(22)31-14-20)27-24(16-33-36-27)21-3-2-4-25(29)26(21)30/h2-8,13-16H,9-12,17H2,1H3,(H,31,32)
InChIKeyIXTIMUJAJAEJOZ-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.58
Rot. Bonds5

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

4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (PubChem CID 135495191) has the molecular formula C28H25F2N5O and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
PubChem CID135495191
Molecular FormulaC28H25F2N5O
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5oncc5-c5cccc(F)c5F)c4c3)cc2)CC1
InChIInChI=1S/C28H25F2N5O/c1-34-9-11-35(12-10-34)17-18-5-7-19(8-6-18)20-13-22-23(15-32-28(22)31-14-20)27-24(16-33-36-27)21-3-2-4-25(29)26(21)30/h2-8,13-16H,9-12,17H2,1H3,(H,31,32)
InChIKeyIXTIMUJAJAEJOZ-UHFFFAOYSA-N
XLogP5.58
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The IUPAC name of 4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (CID 135495191) is 4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.
What is the SMILES notation for 4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The canonical SMILES for 4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5oncc5-c5cccc(F)c5F)c4c3)cc2)CC1.
What is the InChIKey of 4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The InChIKey is IXTIMUJAJAEJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O/c1-34-9-11-35(12-10-34)17-18-5-7-19(8-6-18)20-13-22-23(15-32-28(22)31-14-20)27-24(16-33-36-27)21-3-2-4-25(29)26(21)30/h2-8,13-16H,9-12,17H2,1H3,(H,31,32).
What are the key properties of 4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole has a molecular weight of 485.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is sourced from PubChem (CID 135495191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).