1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

C31H32F2N8O4 — CID 135226247

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)nc(CO)n4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C31H32F2N8O4/c1-18-27(20-14-24-30(34-15-20)39(2)26(17-42)35-24)38-41(21-7-5-4-6-8-21)29(18)37-31(43)36-25-16-40(11-12-44-3)45-28(25)19-9-10-22(32)23(33)13-19/h4-10,13-15,25,28,42H,11-12,16-17H2,1-3H3,(H2,36,37,43)/t25-,28+/m1/s1
InChIKeyCLMXSCSVDRWURT-NAKRPHOHSA-N
MW618.65 g/mol
LogP4.02
Rot. Bonds9

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226247) has the molecular formula C31H32F2N8O4 and a molecular weight of 618.65 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226247
Molecular FormulaC31H32F2N8O4
Molecular Weight618.65 g/mol
Exact Mass618.25
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)nc(CO)n4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C31H32F2N8O4/c1-18-27(20-14-24-30(34-15-20)39(2)26(17-42)35-24)38-41(21-7-5-4-6-8-21)29(18)37-31(43)36-25-16-40(11-12-44-3)45-28(25)19-9-10-22(32)23(33)13-19/h4-10,13-15,25,28,42H,11-12,16-17H2,1-3H3,(H2,36,37,43)/t25-,28+/m1/s1
InChIKeyCLMXSCSVDRWURT-NAKRPHOHSA-N
XLogP4.02
TPSA131.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.65
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226247) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-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-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)nc(CO)n4C)nn2-c2ccccc2)[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-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is CLMXSCSVDRWURT-NAKRPHOHSA-N. The full InChI is InChI=1S/C31H32F2N8O4/c1-18-27(20-14-24-30(34-15-20)39(2)26(17-42)35-24)38-41(21-7-5-4-6-8-21)29(18)37-31(43)36-25-16-40(11-12-44-3)45-28(25)19-9-10-22(32)23(33)13-19/h4-10,13-15,25,28,42H,11-12,16-17H2,1-3H3,(H2,36,37,43)/t25-,28+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 618.65 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-[3-[2-(hydroxymethyl)-3-methylimidazo[4,5-b]pyridin-6-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).