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

C30H33F2N7O4S — CID 135226252

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cncc(N=S(C)(C)=O)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H33F2N7O4S/c1-19-27(21-14-22(17-33-16-21)37-44(3,4)41)36-39(23-8-6-5-7-9-23)29(19)35-30(40)34-26-18-38(12-13-42-2)43-28(26)20-10-11-24(31)25(32)15-20/h5-11,14-17,26,28H,12-13,18H2,1-4H3,(H2,34,35,40)/t26-,28+/m1/s1
InChIKeyASAREPHTBCEPAN-IAPPQJPRSA-N
MW625.70 g/mol
LogP5.01
Rot. Bonds9

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226252) has the molecular formula C30H33F2N7O4S and a molecular weight of 625.70 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226252
Molecular FormulaC30H33F2N7O4S
Molecular Weight625.70 g/mol
Exact Mass625.23
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cncc(N=S(C)(C)=O)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H33F2N7O4S/c1-19-27(21-14-22(17-33-16-21)37-44(3,4)41)36-39(23-8-6-5-7-9-23)29(19)35-30(40)34-26-18-38(12-13-42-2)43-28(26)20-10-11-24(31)25(32)15-20/h5-11,14-17,26,28H,12-13,18H2,1-4H3,(H2,34,35,40)/t26-,28+/m1/s1
InChIKeyASAREPHTBCEPAN-IAPPQJPRSA-N
XLogP5.01
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.01
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-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-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-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226252) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cncc(N=S(C)(C)=O)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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is ASAREPHTBCEPAN-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H33F2N7O4S/c1-19-27(21-14-22(17-33-16-21)37-44(3,4)41)36-39(23-8-6-5-7-9-23)29(19)35-30(40)34-26-18-38(12-13-42-2)43-28(26)20-10-11-24(31)25(32)15-20/h5-11,14-17,26,28H,12-13,18H2,1-4H3,(H2,34,35,40)/t26-,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-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 625.70 g/mol, XLogP of 5.01, 9 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-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).