3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide

C23H20F2N6O3 — CID 137031388

IUPAC3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide
SMILESNC(=O)c1cc(F)c(-c2cc(Nc3ccc(N4CCOCC4)cn3)c3c(O)[nH]cc3n2)c(F)c1
InChIInChI=1S/C23H20F2N6O3/c24-14-7-12(22(26)32)8-15(25)20(14)16-9-17(21-18(29-16)11-28-23(21)33)30-19-2-1-13(10-27-19)31-3-5-34-6-4-31/h1-2,7-11,28,33H,3-6H2,(H2,26,32)(H,27,30)
InChIKeyOVNFFRQOOLZRCM-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.29
Rot. Bonds5

About 3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide

3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide (PubChem CID 137031388) has the molecular formula C23H20F2N6O3 and a molecular weight of 466.45 g/mol. Its IUPAC name is 3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide
PubChem CID137031388
Molecular FormulaC23H20F2N6O3
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide
SMILESNC(=O)c1cc(F)c(-c2cc(Nc3ccc(N4CCOCC4)cn3)c3c(O)[nH]cc3n2)c(F)c1
InChIInChI=1S/C23H20F2N6O3/c24-14-7-12(22(26)32)8-15(25)20(14)16-9-17(21-18(29-16)11-28-23(21)33)30-19-2-1-13(10-27-19)31-3-5-34-6-4-31/h1-2,7-11,28,33H,3-6H2,(H2,26,32)(H,27,30)
InChIKeyOVNFFRQOOLZRCM-UHFFFAOYSA-N
XLogP3.29
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide?
The IUPAC name of 3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide (CID 137031388) is 3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide.
What is the SMILES notation for 3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide?
The canonical SMILES for 3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide is NC(=O)c1cc(F)c(-c2cc(Nc3ccc(N4CCOCC4)cn3)c3c(O)[nH]cc3n2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide?
The InChIKey is OVNFFRQOOLZRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3/c24-14-7-12(22(26)32)8-15(25)20(14)16-9-17(21-18(29-16)11-28-23(21)33)30-19-2-1-13(10-27-19)31-3-5-34-6-4-31/h1-2,7-11,28,33H,3-6H2,(H2,26,32)(H,27,30).
What are the key properties of 3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide?
3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide has a molecular weight of 466.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzamide is sourced from PubChem (CID 137031388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).