4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile

C42H35F4N9O5 — CID 146304527

IUPAC4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(CCOCOc5cc(OC)c(F)c(Cc6c[nH]c7ncc(-c8cn(C)nc8C#N)cc67)c5F)c4)cc23)c1F
InChIInChI=1S/C42H35F4N9O5/c1-54-20-31(32(13-47)53-54)25-8-28-24(16-50-42(28)51-17-25)10-30-39(45)35(58-4)12-36(40(30)46)60-21-59-6-5-55-19-26(18-52-55)22-7-27-23(15-49-41(27)48-14-22)9-29-37(43)33(56-2)11-34(57-3)38(29)44/h7-8,11-12,14-20H,5-6,9-10,21H2,1-4H3,(H,48,49)(H,50,51)
InChIKeyMVGOMYKEFVTKJR-UHFFFAOYSA-N
MW821.79 g/mol
LogP7.39
Rot. Bonds15

About 4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile

4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile (PubChem CID 146304527) has the molecular formula C42H35F4N9O5 and a molecular weight of 821.79 g/mol. Its IUPAC name is 4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile
PubChem CID146304527
Molecular FormulaC42H35F4N9O5
Molecular Weight821.79 g/mol
Exact Mass821.27
IUPAC Name4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(CCOCOc5cc(OC)c(F)c(Cc6c[nH]c7ncc(-c8cn(C)nc8C#N)cc67)c5F)c4)cc23)c1F
InChIInChI=1S/C42H35F4N9O5/c1-54-20-31(32(13-47)53-54)25-8-28-24(16-50-42(28)51-17-25)10-30-39(45)35(58-4)12-36(40(30)46)60-21-59-6-5-55-19-26(18-52-55)22-7-27-23(15-49-41(27)48-14-22)9-29-37(43)33(56-2)11-34(57-3)38(29)44/h7-8,11-12,14-20H,5-6,9-10,21H2,1-4H3,(H,48,49)(H,50,51)
InChIKeyMVGOMYKEFVTKJR-UHFFFAOYSA-N
XLogP7.39
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.79
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile (CID 146304527) is 4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(CCOCOc5cc(OC)c(F)c(Cc6c[nH]c7ncc(-c8cn(C)nc8C#N)cc67)c5F)c4)cc23)c1F.
What is the InChIKey of 4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is MVGOMYKEFVTKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F4N9O5/c1-54-20-31(32(13-47)53-54)25-8-28-24(16-50-42(28)51-17-25)10-30-39(45)35(58-4)12-36(40(30)46)60-21-59-6-5-55-19-26(18-52-55)22-7-27-23(15-49-41(27)48-14-22)9-29-37(43)33(56-2)11-34(57-3)38(29)44/h7-8,11-12,14-20H,5-6,9-10,21H2,1-4H3,(H,48,49)(H,50,51).
What are the key properties of 4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile?
4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 821.79 g/mol, XLogP of 7.39, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-[2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethoxymethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 146304527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).