methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate

C33H38FN5O3 — CID 123471358

IUPACmethyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2c(cc(-c3ccnc(N4CCN(C)CC4)c3)n2C)c1-c1cc(F)c2c(c1C)CCCCO2
InChIInChI=1S/C33H38FN5O3/c1-20-23-8-6-7-15-42-32(23)27(34)17-24(20)31-25(19-30(40)41-5)21(2)36-33-26(31)18-28(38(33)4)22-9-10-35-29(16-22)39-13-11-37(3)12-14-39/h9-10,16-18H,6-8,11-15,19H2,1-5H3
InChIKeyIZCBPDXEMKCFGR-UHFFFAOYSA-N
MW571.70 g/mol
LogP5.24
Rot. Bonds5

About methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate

methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate (PubChem CID 123471358) has the molecular formula C33H38FN5O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate
PubChem CID123471358
Molecular FormulaC33H38FN5O3
Molecular Weight571.70 g/mol
Exact Mass571.30
IUPAC Namemethyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2c(cc(-c3ccnc(N4CCN(C)CC4)c3)n2C)c1-c1cc(F)c2c(c1C)CCCCO2
InChIInChI=1S/C33H38FN5O3/c1-20-23-8-6-7-15-42-32(23)27(34)17-24(20)31-25(19-30(40)41-5)21(2)36-33-26(31)18-28(38(33)4)22-9-10-35-29(16-22)39-13-11-37(3)12-14-39/h9-10,16-18H,6-8,11-15,19H2,1-5H3
InChIKeyIZCBPDXEMKCFGR-UHFFFAOYSA-N
XLogP5.24
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 123728441
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-imidazo[1,2-a]pyridin-6-yl-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 123895132
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86577050
methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118218055
2-[2-[2-(cyclohexylcarbamoyl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]propanoic acid
CID 123454477
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86577171
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86579402
methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 144768629
methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate
CID 123744858
lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide
CID 158859512
methyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate
CID 67382772
benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
CID 123982833

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate?
The IUPAC name of methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate (CID 123471358) is methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate?
The canonical SMILES for methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate is COC(=O)Cc1c(C)nc2c(cc(-c3ccnc(N4CCN(C)CC4)c3)n2C)c1-c1cc(F)c2c(c1C)CCCCO2.
What is the InChIKey of methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate?
The InChIKey is IZCBPDXEMKCFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O3/c1-20-23-8-6-7-15-42-32(23)27(34)17-24(20)31-25(19-30(40)41-5)21(2)36-33-26(31)18-28(38(33)4)22-9-10-35-29(16-22)39-13-11-37(3)12-14-39/h9-10,16-18H,6-8,11-15,19H2,1-5H3.
What are the key properties of methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate?
methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate has a molecular weight of 571.70 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate is sourced from PubChem (CID 123471358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).