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

C28H25F2N5O — CID 135497144

IUPAC4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESCc1noc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1-c1cccc(F)c1F
InChIInChI=1S/C28H25F2N5O/c1-17-25(21-4-3-5-24(29)26(21)30)27(36-33-17)23-16-32-28-22(23)14-19(15-31-28)18-6-8-20(9-7-18)35-12-10-34(2)11-13-35/h3-9,14-16H,10-13H2,1-2H3,(H,31,32)
InChIKeyDOPZWACAQWEFED-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.89
Rot. Bonds4

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

4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (PubChem CID 135497144) has the molecular formula C28H25F2N5O and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
PubChem CID135497144
Molecular FormulaC28H25F2N5O
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESCc1noc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1-c1cccc(F)c1F
InChIInChI=1S/C28H25F2N5O/c1-17-25(21-4-3-5-24(29)26(21)30)27(36-33-17)23-16-32-28-22(23)14-19(15-31-28)18-6-8-20(9-7-18)35-12-10-34(2)11-13-35/h3-9,14-16H,10-13H2,1-2H3,(H,31,32)
InChIKeyDOPZWACAQWEFED-UHFFFAOYSA-N
XLogP5.89
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-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)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The IUPAC name of 4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (CID 135497144) is 4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.
What is the SMILES notation for 4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The canonical SMILES for 4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is Cc1noc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1-c1cccc(F)c1F.
What is the InChIKey of 4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The InChIKey is DOPZWACAQWEFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O/c1-17-25(21-4-3-5-24(29)26(21)30)27(36-33-17)23-16-32-28-22(23)14-19(15-31-28)18-6-8-20(9-7-18)35-12-10-34(2)11-13-35/h3-9,14-16H,10-13H2,1-2H3,(H,31,32).
What are the key properties of 4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole has a molecular weight of 485.54 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-3-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is sourced from PubChem (CID 135497144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).