[(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine

C32H41F2N7O6 — CID 145228837

IUPAC[(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine
SMILESC=O.CN.COCCN1CC(Nc2c(C)c(C(/C=C(\C)COC(C)=O)=C/NC=O)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C30H34F2N6O5.CH5N.CH2O/c1-19(17-42-21(3)40)12-22(14-33-18-39)27-20(2)30(38(36-27)24-8-6-5-7-9-24)35-26-16-37(10-11-41-4)43-28(26)23-13-25(31)29(32)34-15-23;2*1-2/h5-9,12-15,18,26,28,35H,10-11,16-17H2,1-4H3,(H,33,39);2H2,1H3;1H2/b19-12+,22-14+;;/t26?,28-;;/m0../s1
InChIKeyZRRIQQCNGHJYGU-ITSVSMDLSA-N
MW657.72 g/mol
LogP3.26
Rot. Bonds13

About [(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine

[(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine (PubChem CID 145228837) has the molecular formula C32H41F2N7O6 and a molecular weight of 657.72 g/mol. Its IUPAC name is [(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine.

Molecular Properties

Compound Name[(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine
PubChem CID145228837
Molecular FormulaC32H41F2N7O6
Molecular Weight657.72 g/mol
Exact Mass657.31
IUPAC Name[(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine
SMILESC=O.CN.COCCN1CC(Nc2c(C)c(C(/C=C(\C)COC(C)=O)=C/NC=O)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C30H34F2N6O5.CH5N.CH2O/c1-19(17-42-21(3)40)12-22(14-33-18-39)27-20(2)30(38(36-27)24-8-6-5-7-9-24)35-26-16-37(10-11-41-4)43-28(26)23-13-25(31)29(32)34-15-23;2*1-2/h5-9,12-15,18,26,28,35H,10-11,16-17H2,1-4H3,(H,33,39);2H2,1H3;1H2/b19-12+,22-14+;;/t26?,28-;;/m0../s1
InChIKeyZRRIQQCNGHJYGU-ITSVSMDLSA-N
XLogP3.26
TPSA162.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.72
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine with MolForge

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Related Compounds

[5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-1-methyl-2-oxo-3-pyridinyl]methyl acetate
CID 135226251
5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide
CID 135230744
1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
CID 135230504
1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(5,6-dimethoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135230783
4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-hydroxypyridine-2-carboxamide
CID 137301394
1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 135230781
5-[5-[[(4R,5S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide
CID 135230661
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 135226429
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135230308
1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 137495177
5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid
CID 135226305
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135226351

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine?
The IUPAC name of [(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine (CID 145228837) is [(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine.
What is the SMILES notation for [(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine?
The canonical SMILES for [(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine is C=O.CN.COCCN1CC(Nc2c(C)c(C(/C=C(\C)COC(C)=O)=C/NC=O)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.
What is the InChIKey of [(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine?
The InChIKey is ZRRIQQCNGHJYGU-ITSVSMDLSA-N. The full InChI is InChI=1S/C30H34F2N6O5.CH5N.CH2O/c1-19(17-42-21(3)40)12-22(14-33-18-39)27-20(2)30(38(36-27)24-8-6-5-7-9-24)35-26-16-37(10-11-41-4)43-28(26)23-13-25(31)29(32)34-15-23;2*1-2/h5-9,12-15,18,26,28,35H,10-11,16-17H2,1-4H3,(H,33,39);2H2,1H3;1H2/b19-12+,22-14+;;/t26?,28-;;/m0../s1.
What are the key properties of [(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine?
[(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine has a molecular weight of 657.72 g/mol, XLogP of 3.26, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-4-[5-[[(5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]amino]-4-methyl-1-phenylpyrazol-3-yl]-5-formamido-2-methylpenta-2,4-dienyl] acetate;formaldehyde;methanamine is sourced from PubChem (CID 145228837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).