(2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol

C40H28F4N6O5 — CID 158192854

IUPAC(2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol
SMILESO=C(c1c(F)ccc(O)c1F)c1c[nH]c2ncccc12.O=C(c1c(F)ccc(OCc2cccnc2)c1F)c1c[nH]c2ncccc12.OCc1cccnc1
InChIInChI=1S/C20H13F2N3O2.C14H8F2N2O2.C6H7NO/c21-15-5-6-16(27-11-12-3-1-7-23-9-12)18(22)17(15)19(26)14-10-25-20-13(14)4-2-8-24-20;15-9-3-4-10(19)12(16)11(9)13(20)8-6-18-14-7(8)2-1-5-17-14;8-5-6-2-1-3-7-4-6/h1-10H,11H2,(H,24,25);1-6,19H,(H,17,18);1-4,8H,5H2
InChIKeyFZZBNMSDDAACHP-UHFFFAOYSA-N
MW748.69 g/mol
LogP7.40
Rot. Bonds8

About (2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol

(2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol (PubChem CID 158192854) has the molecular formula C40H28F4N6O5 and a molecular weight of 748.69 g/mol. Its IUPAC name is (2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol.

Molecular Properties

Compound Name(2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol
PubChem CID158192854
Molecular FormulaC40H28F4N6O5
Molecular Weight748.69 g/mol
Exact Mass748.21
IUPAC Name(2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol
SMILESO=C(c1c(F)ccc(O)c1F)c1c[nH]c2ncccc12.O=C(c1c(F)ccc(OCc2cccnc2)c1F)c1c[nH]c2ncccc12.OCc1cccnc1
InChIInChI=1S/C20H13F2N3O2.C14H8F2N2O2.C6H7NO/c21-15-5-6-16(27-11-12-3-1-7-23-9-12)18(22)17(15)19(26)14-10-25-20-13(14)4-2-8-24-20;15-9-3-4-10(19)12(16)11(9)13(20)8-6-18-14-7(8)2-1-5-17-14;8-5-6-2-1-3-7-4-6/h1-10H,11H2,(H,24,25);1-6,19H,(H,17,18);1-4,8H,5H2
InChIKeyFZZBNMSDDAACHP-UHFFFAOYSA-N
XLogP7.40
TPSA166.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.69
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol with MolForge

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Related Compounds

1-(3-fluoro-4-(3-(2-(3-hydroxypyrrolidin-1-yl)acetyl)-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 21081471
(E)-(4-(3,5-Difluorophenyl)-3H-pyrrolo(2,3-b)pyridin-3-ylidene)(3-methoxyphenyl)methanol
CID 11674979
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid 3-(5-furan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-benzylamide
CID 59362846
N-[3-[5-(2-cyclobutyloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
CID 60164318
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 5.8
CID 68161159
US10030016, Example 4.1.4
CID 68161291
US10030016, Example 5.7
CID 68161396
US10030016, Example 4.1.3
CID 68161771
[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridyl]methanol
CID 86267507
US10030016, Example 4.1.12
CID 68160624

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol?
The IUPAC name of (2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol (CID 158192854) is (2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol.
What is the SMILES notation for (2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol?
The canonical SMILES for (2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol is O=C(c1c(F)ccc(O)c1F)c1c[nH]c2ncccc12.O=C(c1c(F)ccc(OCc2cccnc2)c1F)c1c[nH]c2ncccc12.OCc1cccnc1.
What is the InChIKey of (2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol?
The InChIKey is FZZBNMSDDAACHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2.C14H8F2N2O2.C6H7NO/c21-15-5-6-16(27-11-12-3-1-7-23-9-12)18(22)17(15)19(26)14-10-25-20-13(14)4-2-8-24-20;15-9-3-4-10(19)12(16)11(9)13(20)8-6-18-14-7(8)2-1-5-17-14;8-5-6-2-1-3-7-4-6/h1-10H,11H2,(H,24,25);1-6,19H,(H,17,18);1-4,8H,5H2.
What are the key properties of (2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol?
(2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol has a molecular weight of 748.69 g/mol, XLogP of 7.40, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-hydroxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[2,6-difluoro-3-(pyridin-3-ylmethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;pyridin-3-ylmethanol is sourced from PubChem (CID 158192854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).