bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C65H46F4N8O — CID 175289610

IUPACbis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(N(Cc4ccccc4)Cc4ccccc4)c3F)c12)c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(N(Cc4ccccc4)Cc4ccccc4)c3F)c12
InChIInChI=1S/C65H46F4N8O/c66-51-25-27-53(76(37-41-15-5-1-6-16-41)38-42-17-7-2-8-18-42)61(68)59(51)55-47(45-23-13-29-70-31-45)33-72-64-57(55)49(35-74-64)63(78)50-36-75-65-58(50)56(48(34-73-65)46-24-14-30-71-32-46)60-52(67)26-28-54(62(60)69)77(39-43-19-9-3-10-20-43)40-44-21-11-4-12-22-44/h1-36H,37-40H2,(H,72,74)(H,73,75)
InChIKeyCFNMDOXTFYNLPQ-UHFFFAOYSA-N
MW1031.13 g/mol
LogP15.10
Rot. Bonds16

About bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 175289610) has the molecular formula C65H46F4N8O and a molecular weight of 1031.13 g/mol. Its IUPAC name is bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Namebis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID175289610
Molecular FormulaC65H46F4N8O
Molecular Weight1031.13 g/mol
Exact Mass1030.37
IUPAC Namebis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(N(Cc4ccccc4)Cc4ccccc4)c3F)c12)c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(N(Cc4ccccc4)Cc4ccccc4)c3F)c12
InChIInChI=1S/C65H46F4N8O/c66-51-25-27-53(76(37-41-15-5-1-6-16-41)38-42-17-7-2-8-18-42)61(68)59(51)55-47(45-23-13-29-70-31-45)33-72-64-57(55)49(35-74-64)63(78)50-36-75-65-58(50)56(48(34-73-65)46-24-14-30-71-32-46)60-52(67)26-28-54(62(60)69)77(39-43-19-9-3-10-20-43)40-44-21-11-4-12-22-44/h1-36H,37-40H2,(H,72,74)(H,73,75)
InChIKeyCFNMDOXTFYNLPQ-UHFFFAOYSA-N
XLogP15.10
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.13
LogP ≤ 515.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 175289610) is bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(N(Cc4ccccc4)Cc4ccccc4)c3F)c12)c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(N(Cc4ccccc4)Cc4ccccc4)c3F)c12.
What is the InChIKey of bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is CFNMDOXTFYNLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46F4N8O/c66-51-25-27-53(76(37-41-15-5-1-6-16-41)38-42-17-7-2-8-18-42)61(68)59(51)55-47(45-23-13-29-70-31-45)33-72-64-57(55)49(35-74-64)63(78)50-36-75-65-58(50)56(48(34-73-65)46-24-14-30-71-32-46)60-52(67)26-28-54(62(60)69)77(39-43-19-9-3-10-20-43)40-44-21-11-4-12-22-44/h1-36H,37-40H2,(H,72,74)(H,73,75).
What are the key properties of bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 1031.13 g/mol, XLogP of 15.10, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[3-(dibenzylamino)-2,6-difluorophenyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 175289610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).