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

C39H39F2N9O5 — CID 135226338

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(-c4cn(Cc5ccc(OC)cc5)nn4)c(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C39H39F2N9O5/c1-24-35(27-18-30(38(51)47(2)21-27)33-22-48(46-44-33)20-25-10-13-29(54-4)14-11-25)45-50(28-8-6-5-7-9-28)37(24)43-39(52)42-34-23-49(16-17-53-3)55-36(34)26-12-15-31(40)32(41)19-26/h5-15,18-19,21-22,34,36H,16-17,20,23H2,1-4H3,(H2,42,43,52)/t34-,36+/m1/s1
InChIKeyVIANCBARIMQWEI-VHFKIGOXSA-N
MW751.80 g/mol
LogP5.27
Rot. Bonds12

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-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-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226338) has the molecular formula C39H39F2N9O5 and a molecular weight of 751.80 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-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-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226338
Molecular FormulaC39H39F2N9O5
Molecular Weight751.80 g/mol
Exact Mass751.30
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(-c4cn(Cc5ccc(OC)cc5)nn4)c(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C39H39F2N9O5/c1-24-35(27-18-30(38(51)47(2)21-27)33-22-48(46-44-33)20-25-10-13-29(54-4)14-11-25)45-50(28-8-6-5-7-9-28)37(24)43-39(52)42-34-23-49(16-17-53-3)55-36(34)26-12-15-31(40)32(41)19-26/h5-15,18-19,21-22,34,36H,16-17,20,23H2,1-4H3,(H2,42,43,52)/t34-,36+/m1/s1
InChIKeyVIANCBARIMQWEI-VHFKIGOXSA-N
XLogP5.27
TPSA142.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

US10640495, Example I-639
CID 135230381
US10323022, Example 446
CID 71015432
US10640495, Example I-554
CID 135230435
US10640495, Example I-150
CID 135230520
US10640495, Example I-516
CID 135230634
US10640495, Example I-149
CID 135230663
1-((3S,4R)-4-(3,4-difluorophenyl)-1-(1-(4-methoxybenzyl)-1H-pyrazol-4-yl)pyrrolidin-3-yl)-3-(3-ethoxy-4-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 71015493
1-[4-(3,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 77981892
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-2-phenylpyrazol-3-yl]urea;2,2,2-trifluoroacetic acid
CID 118128510
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359161
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea
CID 135230646
5-[5-[[(4R)-5-(3,4-difluorophenyl)-2-(furan-2-ylmethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N,1-dimethyl-2-oxopyridine-3-carboxamide
CID 145228520

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-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-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-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226338) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-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-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-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-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(-c4cn(Cc5ccc(OC)cc5)nn4)c(=O)n(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-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is VIANCBARIMQWEI-VHFKIGOXSA-N. The full InChI is InChI=1S/C39H39F2N9O5/c1-24-35(27-18-30(38(51)47(2)21-27)33-22-48(46-44-33)20-25-10-13-29(54-4)14-11-25)45-50(28-8-6-5-7-9-28)37(24)43-39(52)42-34-23-49(16-17-53-3)55-36(34)26-12-15-31(40)32(41)19-26/h5-15,18-19,21-22,34,36H,16-17,20,23H2,1-4H3,(H2,42,43,52)/t34-,36+/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-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-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-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 751.80 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-methyl-6-oxo-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).