5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide

C33H38F2N8O7 — CID 135230399

IUPAC5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C(=O)NOCC(C)(C)O)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C33H38F2N8O7/c1-19-26(20-13-23(31(48-5)37-15-20)30(44)41-49-18-33(2,3)46)40-43(22-9-7-6-8-10-22)29(19)39-32(45)38-25-17-42(11-12-47-4)50-27(25)21-14-24(34)28(35)36-16-21/h6-10,13-16,25,27,46H,11-12,17-18H2,1-5H3,(H,41,44)(H2,38,39,45)/t25-,27+/m1/s1
InChIKeyVOJVYNJKTPZKDF-VPUSJEBWSA-N
MW696.71 g/mol
LogP3.48
Rot. Bonds13

About 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide

5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide (PubChem CID 135230399) has the molecular formula C33H38F2N8O7 and a molecular weight of 696.71 g/mol. Its IUPAC name is 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide
PubChem CID135230399
Molecular FormulaC33H38F2N8O7
Molecular Weight696.71 g/mol
Exact Mass696.28
IUPAC Name5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C(=O)NOCC(C)(C)O)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C33H38F2N8O7/c1-19-26(20-13-23(31(48-5)37-15-20)30(44)41-49-18-33(2,3)46)40-43(22-9-7-6-8-10-22)29(19)39-32(45)38-25-17-42(11-12-47-4)50-27(25)21-14-24(34)28(35)36-16-21/h6-10,13-16,25,27,46H,11-12,17-18H2,1-5H3,(H,41,44)(H2,38,39,45)/t25-,27+/m1/s1
InChIKeyVOJVYNJKTPZKDF-VPUSJEBWSA-N
XLogP3.48
TPSA174.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.71
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide (CID 135230399) is 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C(=O)NOCC(C)(C)O)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.
What is the InChIKey of 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide?
The InChIKey is VOJVYNJKTPZKDF-VPUSJEBWSA-N. The full InChI is InChI=1S/C33H38F2N8O7/c1-19-26(20-13-23(31(48-5)37-15-20)30(44)41-49-18-33(2,3)46)40-43(22-9-7-6-8-10-22)29(19)39-32(45)38-25-17-42(11-12-47-4)50-27(25)21-14-24(34)28(35)36-16-21/h6-10,13-16,25,27,46H,11-12,17-18H2,1-5H3,(H,41,44)(H2,38,39,45)/t25-,27+/m1/s1.
What are the key properties of 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide?
5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide has a molecular weight of 696.71 g/mol, XLogP of 3.48, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(2-hydroxy-2-methylpropoxy)-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 135230399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).