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

C29H31FN8O5 — CID 135226312

IUPAC4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)NOC)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C29H31FN8O5/c1-18-25(19-9-11-31-22(15-19)28(39)36-42-3)35-38(21-7-5-4-6-8-21)27(18)34-29(40)33-23-17-37(13-14-41-2)43-26(23)20-10-12-32-24(30)16-20/h4-12,15-16,23,26H,13-14,17H2,1-3H3,(H,36,39)(H2,33,34,40)/t23-,26+/m1/s1
InChIKeyAGRPSTIMRHTNCQ-BVAGGSTKSA-N
MW590.62 g/mol
LogP3.19
Rot. Bonds10

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

4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide (PubChem CID 135226312) has the molecular formula C29H31FN8O5 and a molecular weight of 590.62 g/mol. Its IUPAC name is 4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide
PubChem CID135226312
Molecular FormulaC29H31FN8O5
Molecular Weight590.62 g/mol
Exact Mass590.24
IUPAC Name4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)NOC)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C29H31FN8O5/c1-18-25(19-9-11-31-22(15-19)28(39)36-42-3)35-38(21-7-5-4-6-8-21)27(18)34-29(40)33-23-17-37(13-14-41-2)43-26(23)20-10-12-32-24(30)16-20/h4-12,15-16,23,26H,13-14,17H2,1-3H3,(H,36,39)(H2,33,34,40)/t23-,26+/m1/s1
InChIKeyAGRPSTIMRHTNCQ-BVAGGSTKSA-N
XLogP3.19
TPSA144.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide?
The IUPAC name of 4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide (CID 135226312) is 4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide.
What is the SMILES notation for 4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide?
The canonical SMILES for 4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)NOC)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide?
The InChIKey is AGRPSTIMRHTNCQ-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H31FN8O5/c1-18-25(19-9-11-31-22(15-19)28(39)36-42-3)35-38(21-7-5-4-6-8-21)27(18)34-29(40)33-23-17-37(13-14-41-2)43-26(23)20-10-12-32-24(30)16-20/h4-12,15-16,23,26H,13-14,17H2,1-3H3,(H,36,39)(H2,33,34,40)/t23-,26+/m1/s1.
What are the key properties of 4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide?
4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide has a molecular weight of 590.62 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide is sourced from PubChem (CID 135226312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).