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

C38H40FN3O4 — CID 118218055

IUPACmethyl (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
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3ccnc(Cc4ccccc4)c3)n2C)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C38H40FN3O4/c1-22-27-14-11-17-45-34(27)30(39)20-28(22)33-29-21-31(25-15-16-40-26(19-25)18-24-12-9-8-10-13-24)42(6)36(29)41-23(2)32(33)35(37(43)44-7)46-38(3,4)5/h8-10,12-13,15-16,19-21,35H,11,14,17-18H2,1-7H3/t35-/m0/s1
InChIKeyZJEOGULLEWZEKN-DHUJRADRSA-N
MW621.75 g/mol
LogP8.00
Rot. Bonds7

About 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-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 (PubChem CID 118218055) has the molecular formula C38H40FN3O4 and a molecular weight of 621.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118218055
Molecular FormulaC38H40FN3O4
Molecular Weight621.75 g/mol
Exact Mass621.30
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3ccnc(Cc4ccccc4)c3)n2C)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C38H40FN3O4/c1-22-27-14-11-17-45-34(27)30(39)20-28(22)33-29-21-31(25-15-16-40-26(19-25)18-24-12-9-8-10-13-24)42(6)36(29)41-23(2)32(33)35(37(43)44-7)46-38(3,4)5/h8-10,12-13,15-16,19-21,35H,11,14,17-18H2,1-7H3/t35-/m0/s1
InChIKeyZJEOGULLEWZEKN-DHUJRADRSA-N
XLogP8.00
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3ccnc(Cc4ccccc4)c3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of 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?
The InChIKey is ZJEOGULLEWZEKN-DHUJRADRSA-N. The full InChI is InChI=1S/C38H40FN3O4/c1-22-27-14-11-17-45-34(27)30(39)20-28(22)33-29-21-31(25-15-16-40-26(19-25)18-24-12-9-8-10-13-24)42(6)36(29)41-23(2)32(33)35(37(43)44-7)46-38(3,4)5/h8-10,12-13,15-16,19-21,35H,11,14,17-18H2,1-7H3/t35-/m0/s1.
What are the key properties of 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-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 has a molecular weight of 621.75 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118218055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).