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

C29H31FN8O4 — CID 135230368

IUPAC5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cn1
InChIInChI=1S/C29H31FN8O4/c1-18-25(20-9-10-22(33-16-20)28(39)31-2)36-38(21-7-5-4-6-8-21)27(18)35-29(40)34-23-17-37(13-14-41-3)42-26(23)19-11-12-32-24(30)15-19/h4-12,15-16,23,26H,13-14,17H2,1-3H3,(H,31,39)(H2,34,35,40)/t23-,26+/m1/s1
InChIKeyVLWFLOIXAIAWFX-BVAGGSTKSA-N
MW574.62 g/mol
LogP3.26
Rot. Bonds9

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

5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide (PubChem CID 135230368) has the molecular formula C29H31FN8O4 and a molecular weight of 574.62 g/mol. Its IUPAC name is 5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide
PubChem CID135230368
Molecular FormulaC29H31FN8O4
Molecular Weight574.62 g/mol
Exact Mass574.25
IUPAC Name5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cn1
InChIInChI=1S/C29H31FN8O4/c1-18-25(20-9-10-22(33-16-20)28(39)31-2)36-38(21-7-5-4-6-8-21)27(18)35-29(40)34-23-17-37(13-14-41-3)42-26(23)19-11-12-32-24(30)15-19/h4-12,15-16,23,26H,13-14,17H2,1-3H3,(H,31,39)(H2,34,35,40)/t23-,26+/m1/s1
InChIKeyVLWFLOIXAIAWFX-BVAGGSTKSA-N
XLogP3.26
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.62
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide (CID 135230368) is 5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cn1.
What is the InChIKey of 5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is VLWFLOIXAIAWFX-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H31FN8O4/c1-18-25(20-9-10-22(33-16-20)28(39)31-2)36-38(21-7-5-4-6-8-21)27(18)35-29(40)34-23-17-37(13-14-41-3)42-26(23)19-11-12-32-24(30)15-19/h4-12,15-16,23,26H,13-14,17H2,1-3H3,(H,31,39)(H2,34,35,40)/t23-,26+/m1/s1.
What are the key properties of 5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide?
5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 574.62 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 135230368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).