6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide

C21H17F2N5O3 — CID 137031010

IUPAC6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESO=C(NCCO)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1
InChIInChI=1S/C21H17F2N5O3/c22-12-2-1-3-13(23)18(12)14-8-15(19-16(27-14)10-26-21(19)31)28-17-5-4-11(9-25-17)20(30)24-6-7-29/h1-5,8-10,26,29,31H,6-7H2,(H,24,30)(H,25,28)
InChIKeyABOFXNUWKKUHBI-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.07
Rot. Bonds6

About 6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide

6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 137031010) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is 6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
PubChem CID137031010
Molecular FormulaC21H17F2N5O3
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESO=C(NCCO)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1
InChIInChI=1S/C21H17F2N5O3/c22-12-2-1-3-13(23)18(12)14-8-15(19-16(27-14)10-26-21(19)31)28-17-5-4-11(9-25-17)20(30)24-6-7-29/h1-5,8-10,26,29,31H,6-7H2,(H,24,30)(H,25,28)
InChIKeyABOFXNUWKKUHBI-UHFFFAOYSA-N
XLogP3.07
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide (CID 137031010) is 6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide is O=C(NCCO)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1.
What is the InChIKey of 6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The InChIKey is ABOFXNUWKKUHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c22-12-2-1-3-13(23)18(12)14-8-15(19-16(27-14)10-26-21(19)31)28-17-5-4-11(9-25-17)20(30)24-6-7-29/h1-5,8-10,26,29,31H,6-7H2,(H,24,30)(H,25,28).
What are the key properties of 6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 425.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137031010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).