3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride

C27H35Cl2F2N5O3 — CID 90232028

IUPAC3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCOC2=O)CN1.Cl.Cl
InChIInChI=1S/C27H33F2N5O3.2ClH/c1-17-13-33(21(12-30-17)14-32-6-7-37-26(32)36)15-24(35)34-16-27(2,3)25-23(34)9-18(11-31-25)8-19-4-5-20(28)10-22(19)29;;/h4-5,9-11,17,21,30H,6-8,12-16H2,1-3H3;2*1H/t17-,21-;;/m1../s1
InChIKeyAZOPEFJEKGPHOQ-UOHPHXQYSA-N
MW586.51 g/mol
LogP3.53
Rot. Bonds6

About 3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride

3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride (PubChem CID 90232028) has the molecular formula C27H35Cl2F2N5O3 and a molecular weight of 586.51 g/mol. Its IUPAC name is 3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride
PubChem CID90232028
Molecular FormulaC27H35Cl2F2N5O3
Molecular Weight586.51 g/mol
Exact Mass585.21
IUPAC Name3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCOC2=O)CN1.Cl.Cl
InChIInChI=1S/C27H33F2N5O3.2ClH/c1-17-13-33(21(12-30-17)14-32-6-7-37-26(32)36)15-24(35)34-16-27(2,3)25-23(34)9-18(11-31-25)8-19-4-5-20(28)10-22(19)29;;/h4-5,9-11,17,21,30H,6-8,12-16H2,1-3H3;2*1H/t17-,21-;;/m1../s1
InChIKeyAZOPEFJEKGPHOQ-UOHPHXQYSA-N
XLogP3.53
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride?
The IUPAC name of 3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride (CID 90232028) is 3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride.
What is the SMILES notation for 3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride?
The canonical SMILES for 3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCOC2=O)CN1.Cl.Cl.
What is the InChIKey of 3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride?
The InChIKey is AZOPEFJEKGPHOQ-UOHPHXQYSA-N. The full InChI is InChI=1S/C27H33F2N5O3.2ClH/c1-17-13-33(21(12-30-17)14-32-6-7-37-26(32)36)15-24(35)34-16-27(2,3)25-23(34)9-18(11-31-25)8-19-4-5-20(28)10-22(19)29;;/h4-5,9-11,17,21,30H,6-8,12-16H2,1-3H3;2*1H/t17-,21-;;/m1../s1.
What are the key properties of 3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride?
3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride has a molecular weight of 586.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride is sourced from PubChem (CID 90232028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).