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

C51H32F4N6O3 — CID 174755822

IUPACbis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(OCc4ccccc4)c3F)c12)c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(OCc4ccccc4)c3F)c12
InChIInChI=1S/C51H32F4N6O3/c52-37-15-17-39(63-27-29-9-3-1-4-10-29)47(54)45(37)41-33(31-13-7-19-56-21-31)23-58-50-43(41)35(25-60-50)49(62)36-26-61-51-44(36)42(34(24-59-51)32-14-8-20-57-22-32)46-38(53)16-18-40(48(46)55)64-28-30-11-5-2-6-12-30/h1-26H,27-28H2,(H,58,60)(H,59,61)
InChIKeyNBTDIKYBKAHGSF-UHFFFAOYSA-N
MW852.85 g/mol
LogP11.84
Rot. Bonds12

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

bis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 174755822) has the molecular formula C51H32F4N6O3 and a molecular weight of 852.85 g/mol. Its IUPAC name is bis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Namebis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID174755822
Molecular FormulaC51H32F4N6O3
Molecular Weight852.85 g/mol
Exact Mass852.25
IUPAC Namebis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(OCc4ccccc4)c3F)c12)c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(OCc4ccccc4)c3F)c12
InChIInChI=1S/C51H32F4N6O3/c52-37-15-17-39(63-27-29-9-3-1-4-10-29)47(54)45(37)41-33(31-13-7-19-56-21-31)23-58-50-43(41)35(25-60-50)49(62)36-26-61-51-44(36)42(34(24-59-51)32-14-8-20-57-22-32)46-38(53)16-18-40(48(46)55)64-28-30-11-5-2-6-12-30/h1-26H,27-28H2,(H,58,60)(H,59,61)
InChIKeyNBTDIKYBKAHGSF-UHFFFAOYSA-N
XLogP11.84
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.85
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of bis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 174755822) is bis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for bis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for bis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(OCc4ccccc4)c3F)c12)c1c[nH]c2ncc(-c3cccnc3)c(-c3c(F)ccc(OCc4ccccc4)c3F)c12.
What is the InChIKey of bis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is NBTDIKYBKAHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32F4N6O3/c52-37-15-17-39(63-27-29-9-3-1-4-10-29)47(54)45(37)41-33(31-13-7-19-56-21-31)23-58-50-43(41)35(25-60-50)49(62)36-26-61-51-44(36)42(34(24-59-51)32-14-8-20-57-22-32)46-38(53)16-18-40(48(46)55)64-28-30-11-5-2-6-12-30/h1-26H,27-28H2,(H,58,60)(H,59,61).
What are the key properties of bis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
bis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 852.85 g/mol, XLogP of 11.84, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2,6-difluoro-3-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 174755822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).