1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

C30H32F2N8O4 — CID 135226300

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CC(O)C4)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H32F2N8O4/c1-18-26(20-13-33-29(34-14-20)38-15-22(41)16-38)37-40(21-6-4-3-5-7-21)28(18)36-30(42)35-25-17-39(10-11-43-2)44-27(25)19-8-9-23(31)24(32)12-19/h3-9,12-14,22,25,27,41H,10-11,15-17H2,1-2H3,(H2,35,36,42)/t25-,27+/m1/s1
InChIKeyDUBIOXDQFMFZPP-VPUSJEBWSA-N
MW606.63 g/mol
LogP3.22
Rot. Bonds9

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(3-hydroxyazetidin-1-yl)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-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226300) has the molecular formula C30H32F2N8O4 and a molecular weight of 606.63 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(3-hydroxyazetidin-1-yl)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-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226300
Molecular FormulaC30H32F2N8O4
Molecular Weight606.63 g/mol
Exact Mass606.25
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CC(O)C4)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H32F2N8O4/c1-18-26(20-13-33-29(34-14-20)38-15-22(41)16-38)37-40(21-6-4-3-5-7-21)28(18)36-30(42)35-25-17-39(10-11-43-2)44-27(25)19-8-9-23(31)24(32)12-19/h3-9,12-14,22,25,27,41H,10-11,15-17H2,1-2H3,(H2,35,36,42)/t25-,27+/m1/s1
InChIKeyDUBIOXDQFMFZPP-VPUSJEBWSA-N
XLogP3.22
TPSA129.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.63
LogP ≤ 53.22
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-(3-hydroxyazetidin-1-yl)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-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226300) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(3-hydroxyazetidin-1-yl)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-(3-hydroxyazetidin-1-yl)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-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CC(O)C4)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-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is DUBIOXDQFMFZPP-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H32F2N8O4/c1-18-26(20-13-33-29(34-14-20)38-15-22(41)16-38)37-40(21-6-4-3-5-7-21)28(18)36-30(42)35-25-17-39(10-11-43-2)44-27(25)19-8-9-23(31)24(32)12-19/h3-9,12-14,22,25,27,41H,10-11,15-17H2,1-2H3,(H2,35,36,42)/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-[3-[2-(3-hydroxyazetidin-1-yl)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-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 606.63 g/mol, XLogP of 3.22, 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-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).