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

C32H37F2N7O4 — CID 135230381

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[(dimethylamino)methyl]-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(CN(C)C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C32H37F2N7O4/c1-20-28(22-15-23(18-39(2)3)31(44-5)35-17-22)38-41(24-9-7-6-8-10-24)30(20)37-32(42)36-27-19-40(13-14-43-4)45-29(27)21-11-12-25(33)26(34)16-21/h6-12,15-17,27,29H,13-14,18-19H2,1-5H3,(H2,36,37,42)/t27-,29+/m1/s1
InChIKeyCIIPUHVXJYEMQT-PXJZQJOASA-N
MW621.69 g/mol
LogP4.72
Rot. Bonds11

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[(dimethylamino)methyl]-6-methoxy-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-[(dimethylamino)methyl]-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135230381) has the molecular formula C32H37F2N7O4 and a molecular weight of 621.69 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[(dimethylamino)methyl]-6-methoxy-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-[(dimethylamino)methyl]-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135230381
Molecular FormulaC32H37F2N7O4
Molecular Weight621.69 g/mol
Exact Mass621.29
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[(dimethylamino)methyl]-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(CN(C)C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C32H37F2N7O4/c1-20-28(22-15-23(18-39(2)3)31(44-5)35-17-22)38-41(24-9-7-6-8-10-24)30(20)37-32(42)36-27-19-40(13-14-43-4)45-29(27)21-11-12-25(33)26(34)16-21/h6-12,15-17,27,29H,13-14,18-19H2,1-5H3,(H2,36,37,42)/t27-,29+/m1/s1
InChIKeyCIIPUHVXJYEMQT-PXJZQJOASA-N
XLogP4.72
TPSA106.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 54.72
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-[(dimethylamino)methyl]-6-methoxy-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-[(dimethylamino)methyl]-6-methoxy-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-[(dimethylamino)methyl]-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135230381) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[(dimethylamino)methyl]-6-methoxy-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-[(dimethylamino)methyl]-6-methoxy-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-[(dimethylamino)methyl]-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(CN(C)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-[(dimethylamino)methyl]-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is CIIPUHVXJYEMQT-PXJZQJOASA-N. The full InChI is InChI=1S/C32H37F2N7O4/c1-20-28(22-15-23(18-39(2)3)31(44-5)35-17-22)38-41(24-9-7-6-8-10-24)30(20)37-32(42)36-27-19-40(13-14-43-4)45-29(27)21-11-12-25(33)26(34)16-21/h6-12,15-17,27,29H,13-14,18-19H2,1-5H3,(H2,36,37,42)/t27-,29+/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-[(dimethylamino)methyl]-6-methoxy-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-[(dimethylamino)methyl]-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 621.69 g/mol, XLogP of 4.72, 11 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-[(dimethylamino)methyl]-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).