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

C30H32F2N6O5 — CID 135226269

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(CO)c(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H32F2N6O5/c1-18-26(20-13-21(17-39)29(40)36(2)15-20)35-38(22-7-5-4-6-8-22)28(18)34-30(41)33-25-16-37(11-12-42-3)43-27(25)19-9-10-23(31)24(32)14-19/h4-10,13-15,25,27,39H,11-12,16-17H2,1-3H3,(H2,33,34,41)/t25-,27+/m1/s1
InChIKeyWWUUTDIGJPBACN-VPUSJEBWSA-N
MW594.62 g/mol
LogP3.44
Rot. Bonds9

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226269) has the molecular formula C30H32F2N6O5 and a molecular weight of 594.62 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-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-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226269
Molecular FormulaC30H32F2N6O5
Molecular Weight594.62 g/mol
Exact Mass594.24
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(CO)c(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H32F2N6O5/c1-18-26(20-13-21(17-39)29(40)36(2)15-20)35-38(22-7-5-4-6-8-22)28(18)34-30(41)33-25-16-37(11-12-42-3)43-27(25)19-9-10-23(31)24(32)14-19/h4-10,13-15,25,27,39H,11-12,16-17H2,1-3H3,(H2,33,34,41)/t25-,27+/m1/s1
InChIKeyWWUUTDIGJPBACN-VPUSJEBWSA-N
XLogP3.44
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-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-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226269) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-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-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-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-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(CO)c(=O)n(C)c3)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-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is WWUUTDIGJPBACN-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H32F2N6O5/c1-18-26(20-13-21(17-39)29(40)36(2)15-20)35-38(22-7-5-4-6-8-22)28(18)34-30(41)33-25-16-37(11-12-42-3)43-27(25)19-9-10-23(31)24(32)14-19/h4-10,13-15,25,27,39H,11-12,16-17H2,1-3H3,(H2,33,34,41)/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-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 594.62 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 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-[3-[5-(hydroxymethyl)-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).