1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea

C30H29F3N8O3 — CID 135230324

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(cnn4C)c3)nn2-c2ccc(F)cc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H29F3N8O3/c1-17-26(19-12-20-15-35-39(2)29(20)34-14-19)38-41(22-7-5-21(31)6-8-22)28(17)37-30(42)36-25-16-40(10-11-43-3)44-27(25)18-4-9-23(32)24(33)13-18/h4-9,12-15,25,27H,10-11,16H2,1-3H3,(H2,36,37,42)/t25-,27+/m1/s1
InChIKeyOKHWQAICSCFOOQ-VPUSJEBWSA-N
MW606.61 g/mol
LogP4.67
Rot. Bonds8

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea (PubChem CID 135230324) has the molecular formula C30H29F3N8O3 and a molecular weight of 606.61 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea
PubChem CID135230324
Molecular FormulaC30H29F3N8O3
Molecular Weight606.61 g/mol
Exact Mass606.23
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(cnn4C)c3)nn2-c2ccc(F)cc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H29F3N8O3/c1-17-26(19-12-20-15-35-39(2)29(20)34-14-19)38-41(22-7-5-21(31)6-8-22)28(17)37-30(42)36-25-16-40(10-11-43-3)44-27(25)18-4-9-23(32)24(33)13-18/h4-9,12-15,25,27H,10-11,16H2,1-3H3,(H2,36,37,42)/t25-,27+/m1/s1
InChIKeyOKHWQAICSCFOOQ-VPUSJEBWSA-N
XLogP4.67
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea (CID 135230324) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(cnn4C)c3)nn2-c2ccc(F)cc2)[C@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea?
The InChIKey is OKHWQAICSCFOOQ-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H29F3N8O3/c1-17-26(19-12-20-15-35-39(2)29(20)34-14-19)38-41(22-7-5-21(31)6-8-22)28(17)37-30(42)36-25-16-40(10-11-43-3)44-27(25)18-4-9-23(32)24(33)13-18/h4-9,12-15,25,27H,10-11,16H2,1-3H3,(H2,36,37,42)/t25-,27+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea has a molecular weight of 606.61 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[1-(4-fluorophenyl)-4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 135230324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).