1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

C29H32F2N8O4S — CID 135226329

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N=S(C)(C)=O)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H32F2N8O4S/c1-18-25(20-15-32-28(33-16-20)37-44(3,4)41)36-39(21-8-6-5-7-9-21)27(18)35-29(40)34-24-17-38(12-13-42-2)43-26(24)19-10-11-22(30)23(31)14-19/h5-11,14-16,24,26H,12-13,17H2,1-4H3,(H2,34,35,40)/t24-,26+/m1/s1
InChIKeyVZUHHVKGUJENEZ-RSXGOPAZSA-N
MW626.69 g/mol
LogP4.40
Rot. Bonds9

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226329) has the molecular formula C29H32F2N8O4S and a molecular weight of 626.69 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226329
Molecular FormulaC29H32F2N8O4S
Molecular Weight626.69 g/mol
Exact Mass626.22
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N=S(C)(C)=O)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H32F2N8O4S/c1-18-25(20-15-32-28(33-16-20)37-44(3,4)41)36-39(21-8-6-5-7-9-21)27(18)35-29(40)34-24-17-38(12-13-42-2)43-26(24)19-10-11-22(30)23(31)14-19/h5-11,14-16,24,26H,12-13,17H2,1-4H3,(H2,34,35,40)/t24-,26+/m1/s1
InChIKeyVZUHHVKGUJENEZ-RSXGOPAZSA-N
XLogP4.40
TPSA135.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.69
LogP ≤ 54.40
H-Bond Donors ≤ 52
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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226329) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N=S(C)(C)=O)nc3)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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is VZUHHVKGUJENEZ-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H32F2N8O4S/c1-18-25(20-15-32-28(33-16-20)37-44(3,4)41)36-39(21-8-6-5-7-9-21)27(18)35-29(40)34-24-17-38(12-13-42-2)43-26(24)19-10-11-22(30)23(31)14-19/h5-11,14-16,24,26H,12-13,17H2,1-4H3,(H2,34,35,40)/t24-,26+/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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 626.69 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).