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

C30H30F2N6O5 — CID 135226298

IUPACmethyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-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(-c3ccc(C(=O)OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H30F2N6O5/c1-18-26(20-10-12-24(33-16-20)29(39)42-3)36-38(21-7-5-4-6-8-21)28(18)35-30(40)34-25-17-37(13-14-41-2)43-27(25)19-9-11-22(31)23(32)15-19/h4-12,15-16,25,27H,13-14,17H2,1-3H3,(H2,34,35,40)/t25-,27+/m1/s1
InChIKeyXTXQAKPSOYCUOU-VPUSJEBWSA-N
MW592.60 g/mol
LogP4.43
Rot. Bonds9

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

methyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate (PubChem CID 135226298) has the molecular formula C30H30F2N6O5 and a molecular weight of 592.60 g/mol. Its IUPAC name is methyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate
PubChem CID135226298
Molecular FormulaC30H30F2N6O5
Molecular Weight592.60 g/mol
Exact Mass592.22
IUPAC Namemethyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-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(-c3ccc(C(=O)OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H30F2N6O5/c1-18-26(20-10-12-24(33-16-20)29(39)42-3)36-38(21-7-5-4-6-8-21)28(18)35-30(40)34-25-17-37(13-14-41-2)43-27(25)19-9-11-22(31)23(32)15-19/h4-12,15-16,25,27H,13-14,17H2,1-3H3,(H2,34,35,40)/t25-,27+/m1/s1
InChIKeyXTXQAKPSOYCUOU-VPUSJEBWSA-N
XLogP4.43
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-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 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate (CID 135226298) is methyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-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 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-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(-c3ccc(C(=O)OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of methyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate?
The InChIKey is XTXQAKPSOYCUOU-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H30F2N6O5/c1-18-26(20-10-12-24(33-16-20)29(39)42-3)36-38(21-7-5-4-6-8-21)28(18)35-30(40)34-25-17-37(13-14-41-2)43-27(25)19-9-11-22(31)23(32)15-19/h4-12,15-16,25,27H,13-14,17H2,1-3H3,(H2,34,35,40)/t25-,27+/m1/s1.
What are the key properties of methyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate?
methyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate has a molecular weight of 592.60 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 135226298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).