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,3-dimethylpyridine-2-carboxamide

C30H33FN8O4 — CID 135230417

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,3-dimethylpyridine-2-carboxamide
SMILESCNC(=O)c1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cc1C
InChIInChI=1S/C30H33FN8O4/c1-18-14-21(16-34-25(18)29(40)32-3)26-19(2)28(39(37-26)22-8-6-5-7-9-22)36-30(41)35-23-17-38(12-13-42-4)43-27(23)20-10-11-33-24(31)15-20/h5-11,14-16,23,27H,12-13,17H2,1-4H3,(H,32,40)(H2,35,36,41)/t23-,27+/m1/s1
InChIKeyGKQSRKSGCBGEON-KCWPFWIISA-N
MW588.64 g/mol
LogP3.57
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,3-dimethylpyridine-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,3-dimethylpyridine-2-carboxamide (PubChem CID 135230417) has the molecular formula C30H33FN8O4 and a molecular weight of 588.64 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,3-dimethylpyridine-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,3-dimethylpyridine-2-carboxamide
PubChem CID135230417
Molecular FormulaC30H33FN8O4
Molecular Weight588.64 g/mol
Exact Mass588.26
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,3-dimethylpyridine-2-carboxamide
SMILESCNC(=O)c1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cc1C
InChIInChI=1S/C30H33FN8O4/c1-18-14-21(16-34-25(18)29(40)32-3)26-19(2)28(39(37-26)22-8-6-5-7-9-22)36-30(41)35-23-17-38(12-13-42-4)43-27(23)20-10-11-33-24(31)15-20/h5-11,14-16,23,27H,12-13,17H2,1-4H3,(H,32,40)(H2,35,36,41)/t23-,27+/m1/s1
InChIKeyGKQSRKSGCBGEON-KCWPFWIISA-N
XLogP3.57
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 53.57
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,3-dimethylpyridine-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,3-dimethylpyridine-2-carboxamide (CID 135230417) 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,3-dimethylpyridine-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,3-dimethylpyridine-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,3-dimethylpyridine-2-carboxamide is CNC(=O)c1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cc1C.
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,3-dimethylpyridine-2-carboxamide?
The InChIKey is GKQSRKSGCBGEON-KCWPFWIISA-N. The full InChI is InChI=1S/C30H33FN8O4/c1-18-14-21(16-34-25(18)29(40)32-3)26-19(2)28(39(37-26)22-8-6-5-7-9-22)36-30(41)35-23-17-38(12-13-42-4)43-27(23)20-10-11-33-24(31)15-20/h5-11,14-16,23,27H,12-13,17H2,1-4H3,(H,32,40)(H2,35,36,41)/t23-,27+/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,3-dimethylpyridine-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,3-dimethylpyridine-2-carboxamide has a molecular weight of 588.64 g/mol, XLogP of 3.57, 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,3-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 135230417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).