4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide

C36H42F2N8O4 — CID 135226242

IUPAC4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide
SMILESCCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4CN(CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)ccn2)CC1
InChIInChI=1S/C36H42F2N8O4/c1-4-44-16-13-26(14-17-44)40-35(47)30-21-24(12-15-39-30)32-23(2)34(46(43-32)27-8-6-5-7-9-27)42-36(48)41-31-22-45(18-19-49-3)50-33(31)25-10-11-28(37)29(38)20-25/h5-12,15,20-21,26,31,33H,4,13-14,16-19,22H2,1-3H3,(H,40,47)(H2,41,42,48)/t31-,33+/m1/s1
InChIKeyHVUMZSHPTHIIQC-VTIYRKAUSA-N
MW688.78 g/mol
LogP4.86
Rot. Bonds11

About 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide

4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide (PubChem CID 135226242) has the molecular formula C36H42F2N8O4 and a molecular weight of 688.78 g/mol. Its IUPAC name is 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide
PubChem CID135226242
Molecular FormulaC36H42F2N8O4
Molecular Weight688.78 g/mol
Exact Mass688.33
IUPAC Name4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide
SMILESCCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4CN(CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)ccn2)CC1
InChIInChI=1S/C36H42F2N8O4/c1-4-44-16-13-26(14-17-44)40-35(47)30-21-24(12-15-39-30)32-23(2)34(46(43-32)27-8-6-5-7-9-27)42-36(48)41-31-22-45(18-19-49-3)50-33(31)25-10-11-28(37)29(38)20-25/h5-12,15,20-21,26,31,33H,4,13-14,16-19,22H2,1-3H3,(H,40,47)(H2,41,42,48)/t31-,33+/m1/s1
InChIKeyHVUMZSHPTHIIQC-VTIYRKAUSA-N
XLogP4.86
TPSA125.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.78
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
The IUPAC name of 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide (CID 135226242) is 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
The canonical SMILES for 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide is CCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4CN(CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)ccn2)CC1.
What is the InChIKey of 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
The InChIKey is HVUMZSHPTHIIQC-VTIYRKAUSA-N. The full InChI is InChI=1S/C36H42F2N8O4/c1-4-44-16-13-26(14-17-44)40-35(47)30-21-24(12-15-39-30)32-23(2)34(46(43-32)27-8-6-5-7-9-27)42-36(48)41-31-22-45(18-19-49-3)50-33(31)25-10-11-28(37)29(38)20-25/h5-12,15,20-21,26,31,33H,4,13-14,16-19,22H2,1-3H3,(H,40,47)(H2,41,42,48)/t31-,33+/m1/s1.
What are the key properties of 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide has a molecular weight of 688.78 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 135226242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).