methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate

C29H29F2N7O5 — CID 135226296

IUPACmethyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)OC)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H29F2N7O5/c1-17-24(18-9-10-32-22(14-18)28(39)42-3)36-38(20-7-5-4-6-8-20)27(17)35-29(40)34-23-16-37(11-12-41-2)43-25(23)19-13-21(30)26(31)33-15-19/h4-10,13-15,23,25H,11-12,16H2,1-3H3,(H2,34,35,40)/t23-,25+/m1/s1
InChIKeyHWPDFNJQKRCDIN-NOZRDPDXSA-N
MW593.59 g/mol
LogP3.83
Rot. Bonds9

About methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate

methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate (PubChem CID 135226296) has the molecular formula C29H29F2N7O5 and a molecular weight of 593.59 g/mol. Its IUPAC name is methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate
PubChem CID135226296
Molecular FormulaC29H29F2N7O5
Molecular Weight593.59 g/mol
Exact Mass593.22
IUPAC Namemethyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)OC)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H29F2N7O5/c1-17-24(18-9-10-32-22(14-18)28(39)42-3)36-38(20-7-5-4-6-8-20)27(17)35-29(40)34-23-16-37(11-12-41-2)43-25(23)19-13-21(30)26(31)33-15-19/h4-10,13-15,23,25H,11-12,16H2,1-3H3,(H2,34,35,40)/t23-,25+/m1/s1
InChIKeyHWPDFNJQKRCDIN-NOZRDPDXSA-N
XLogP3.83
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate (CID 135226296) is methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)OC)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.
What is the InChIKey of methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate?
The InChIKey is HWPDFNJQKRCDIN-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H29F2N7O5/c1-17-24(18-9-10-32-22(14-18)28(39)42-3)36-38(20-7-5-4-6-8-20)27(17)35-29(40)34-23-16-37(11-12-41-2)43-25(23)19-13-21(30)26(31)33-15-19/h4-10,13-15,23,25H,11-12,16H2,1-3H3,(H2,34,35,40)/t23-,25+/m1/s1.
What are the key properties of methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate?
methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate has a molecular weight of 593.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 135226296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).