N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide

C44H34F2N6O5 — CID 158324591

IUPACN-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)c1.COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(NC(C)=O)c4)cc23)c1F
InChIInChI=1S/C23H17F2N3O3.C21H17N3O2/c1-12(29)28-15-5-3-4-13(8-15)14-9-16-17(11-27-23(16)26-10-14)22(30)20-18(24)6-7-19(31-2)21(20)25;1-13(25)24-17-4-2-3-15(9-17)16-10-19-20(12-23-21(19)22-11-16)14-5-7-18(26)8-6-14/h3-11H,1-2H3,(H,26,27)(H,28,29);2-12,26H,1H3,(H,22,23)(H,24,25)
InChIKeyGPGHBCMRFLUNQP-UHFFFAOYSA-N
MW764.79 g/mol
LogP9.27
Rot. Bonds8

About N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide

N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide (PubChem CID 158324591) has the molecular formula C44H34F2N6O5 and a molecular weight of 764.79 g/mol. Its IUPAC name is N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
PubChem CID158324591
Molecular FormulaC44H34F2N6O5
Molecular Weight764.79 g/mol
Exact Mass764.26
IUPAC NameN-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)c1.COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(NC(C)=O)c4)cc23)c1F
InChIInChI=1S/C23H17F2N3O3.C21H17N3O2/c1-12(29)28-15-5-3-4-13(8-15)14-9-16-17(11-27-23(16)26-10-14)22(30)20-18(24)6-7-19(31-2)21(20)25;1-13(25)24-17-4-2-3-15(9-17)16-10-19-20(12-23-21(19)22-11-16)14-5-7-18(26)8-6-14/h3-11H,1-2H3,(H,26,27)(H,28,29);2-12,26H,1H3,(H,22,23)(H,24,25)
InChIKeyGPGHBCMRFLUNQP-UHFFFAOYSA-N
XLogP9.27
TPSA162.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.79
LogP ≤ 59.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide with MolForge

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Related Compounds

(3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-{1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene}-2,3-dihydro-1H-indol-2-one
CID 10215912
N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
CID 146271378
(N-[2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1 sulfonamide)
CID 58086298
(E)-(4-(3,5-Difluorophenyl)-3H-pyrrolo(2,3-b)pyridin-3-ylidene)(3-methoxyphenyl)methanol
CID 11674979
N-[(3-methoxyphenyl)methyl]-6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 57402971
N-[3-[5-(2-cyclobutyloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
CID 60164318
N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
CID 60164972
N-cyclopropyl-3-(3-((3-(3,4-difluorophenylcarbamoyl)pyridin-2-ylamino)methyl)-5-isopropoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67086394
US10030016, Example 335
CID 68160769
US10030016, Example 4.1.3
CID 68161771
N-[3-[5-(4-cyano-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
CID 90116727
(4-((cis-4-aminocyclohexyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(4-fluoro-3-methoxyphenyl)methanone
CID 134283330

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide (CID 158324591) is N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)c1.COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(NC(C)=O)c4)cc23)c1F.
What is the InChIKey of N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The InChIKey is GPGHBCMRFLUNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O3.C21H17N3O2/c1-12(29)28-15-5-3-4-13(8-15)14-9-16-17(11-27-23(16)26-10-14)22(30)20-18(24)6-7-19(31-2)21(20)25;1-13(25)24-17-4-2-3-15(9-17)16-10-19-20(12-23-21(19)22-11-16)14-5-7-18(26)8-6-14/h3-11H,1-2H3,(H,26,27)(H,28,29);2-12,26H,1H3,(H,22,23)(H,24,25).
What are the key properties of N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide has a molecular weight of 764.79 g/mol, XLogP of 9.27, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;N-[3-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide is sourced from PubChem (CID 158324591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).