1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea

C29H28F2N10O3 — CID 135226281

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(-c4nn[nH]n4)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H28F2N10O3/c1-17-25(19-9-11-23(32-15-19)27-35-38-39-36-27)37-41(20-6-4-3-5-7-20)28(17)34-29(42)33-24-16-40(12-13-43-2)44-26(24)18-8-10-21(30)22(31)14-18/h3-11,14-15,24,26H,12-13,16H2,1-2H3,(H2,33,34,42)(H,35,36,38,39)/t24-,26+/m1/s1
InChIKeyPWRAHJXSOFNYKA-RSXGOPAZSA-N
MW602.61 g/mol
LogP3.83
Rot. Bonds9

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea (PubChem CID 135226281) has the molecular formula C29H28F2N10O3 and a molecular weight of 602.61 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea
PubChem CID135226281
Molecular FormulaC29H28F2N10O3
Molecular Weight602.61 g/mol
Exact Mass602.23
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(-c4nn[nH]n4)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H28F2N10O3/c1-17-25(19-9-11-23(32-15-19)27-35-38-39-36-27)37-41(20-6-4-3-5-7-20)28(17)34-29(42)33-24-16-40(12-13-43-2)44-26(24)18-8-10-21(30)22(31)14-18/h3-11,14-15,24,26H,12-13,16H2,1-2H3,(H2,33,34,42)(H,35,36,38,39)/t24-,26+/m1/s1
InChIKeyPWRAHJXSOFNYKA-RSXGOPAZSA-N
XLogP3.83
TPSA148.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.61
LogP ≤ 53.83
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-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea (CID 135226281) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-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-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(-c4nn[nH]n4)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-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea?
The InChIKey is PWRAHJXSOFNYKA-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H28F2N10O3/c1-17-25(19-9-11-23(32-15-19)27-35-38-39-36-27)37-41(20-6-4-3-5-7-20)28(17)34-29(42)33-24-16-40(12-13-43-2)44-26(24)18-8-10-21(30)22(31)14-18/h3-11,14-15,24,26H,12-13,16H2,1-2H3,(H2,33,34,42)(H,35,36,38,39)/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-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea has a molecular weight of 602.61 g/mol, XLogP of 3.83, 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-[4-methyl-1-phenyl-3-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrazol-5-yl]urea is sourced from PubChem (CID 135226281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).