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

C31H34F2N8O6 — CID 135230394

IUPACN-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C(=O)NOCCF)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C31H34F2N8O6/c1-19-26(21-15-23(30(45-3)35-17-21)29(42)39-46-13-10-32)38-41(22-7-5-4-6-8-22)28(19)37-31(43)36-24-18-40(12-14-44-2)47-27(24)20-9-11-34-25(33)16-20/h4-9,11,15-17,24,27H,10,12-14,18H2,1-3H3,(H,39,42)(H2,36,37,43)/t24-,27+/m1/s1
InChIKeyOETWFOOLYJLODF-SQHAQQRYSA-N
MW652.66 g/mol
LogP3.54
Rot. Bonds13

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

N-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 135230394) has the molecular formula C31H34F2N8O6 and a molecular weight of 652.66 g/mol. Its IUPAC name is N-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide
PubChem CID135230394
Molecular FormulaC31H34F2N8O6
Molecular Weight652.66 g/mol
Exact Mass652.26
IUPAC NameN-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C(=O)NOCCF)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C31H34F2N8O6/c1-19-26(21-15-23(30(45-3)35-17-21)29(42)39-46-13-10-32)38-41(22-7-5-4-6-8-22)28(19)37-31(43)36-24-18-40(12-14-44-2)47-27(24)20-9-11-34-25(33)16-20/h4-9,11,15-17,24,27H,10,12-14,18H2,1-3H3,(H,39,42)(H2,36,37,43)/t24-,27+/m1/s1
InChIKeyOETWFOOLYJLODF-SQHAQQRYSA-N
XLogP3.54
TPSA153.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide (CID 135230394) is N-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C(=O)NOCCF)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of N-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is OETWFOOLYJLODF-SQHAQQRYSA-N. The full InChI is InChI=1S/C31H34F2N8O6/c1-19-26(21-15-23(30(45-3)35-17-21)29(42)39-46-13-10-32)38-41(22-7-5-4-6-8-22)28(19)37-31(43)36-24-18-40(12-14-44-2)47-27(24)20-9-11-34-25(33)16-20/h4-9,11,15-17,24,27H,10,12-14,18H2,1-3H3,(H,39,42)(H2,36,37,43)/t24-,27+/m1/s1.
What are the key properties of N-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide?
N-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 652.66 g/mol, XLogP of 3.54, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethoxy)-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 135230394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).